Template:Cite: Difference between revisions

From VASP Wiki
VisualWikitext
No edit summary
No edit summary
 
(287 intermediate revisions by 15 users not shown)
Line 1: Line 1:
<!--
<noinclude>This template is similar to how LaTeX manages citations, you have a key and then a text that is included.
 
The template translates this to the mediawiki format. Usage <nowiki>{{</nowiki>cite|''key''<nowiki>}}</nowiki>.
NOTE: Be wary of the whitespace here as it will be introduced to the other document
{{NB|mind|Add new citations to the end of this list. Be wary of the whitespace here as it will be introduced to the other document when you include it via the template. A good test is that the preview page should be completely empty and not show any empty lines.}}
      when you include it via the template. A good test is that the preview page
</noinclude>{{
      should be completely empty and not show any empty lines.
 
-->{{
Topic|title=Density Mixing|show={{{1}}}
}}{{
Reference|key=broyden:mc:1965|show={{{1}}}|
Reference|key=broyden:mc:1965|show={{{1}}}|
bib=C.G. Broyden, Math. Comput. '''19''', 577 (1965)|
bib=C. G. Broyden, Math. Comput. '''19''', 577 (1965)|
link=https://doi.org/10.1090/S0025-5718-1965-0198670-6
link=https://doi.org/10.1090/S0025-5718-1965-0198670-6
}}{{
}}{{
Reference|key=pulay:cpl:1980|show={{{1}}}|
Reference|key=pulay:cpl:1980|show={{{1}}}|
bib=P. Pulay, Chem. Phys. Lett. '''73''', 393 (1980).|
bib=P. Pulay, Chem. Phys. Lett. '''73''', 393 (1980).|
link=https://www.sciencedirect.com/science/article/abs/pii/0009261480803964
link=https://doi.org/10.1016/0009-2614(80)80396-4
}}{{
}}{{
Reference|key=johnson:prb:1988|show={{{1}}}|
Reference|key=johnson:prb:1988|show={{{1}}}|
bib=D.D. Johnson, Phys. Rev. B '''38''', 12807 (1988)|
bib=D. D. Johnson, Phys. Rev. B '''38''', 12807 (1988)|
link=https://doi.org/10.1103/PhysRevB.38.12807
link=https://doi.org/10.1103/PhysRevB.38.12807
}}{{
}}{{
Line 25: Line 20:
}}{{
}}{{
Reference|key=kresse:cms:1996|show={{{1}}}|
Reference|key=kresse:cms:1996|show={{{1}}}|
bib=G. Kresse, J. Furthmüller, Comp. Mater. Sci. '''6''', 15 (1996)|
bib=G. Kresse and J. Furthmüller, Comp. Mater. Sci. '''6''', 15 (1996)|
link=https://doi.org/10.1016/0927-0256(96)00008-0
link=https://doi.org/10.1016/0927-0256(96)00008-0
}}{{
Reference|key=kerker:prb:1981|show={{{1}}}|
bib=G.P. Kerker, Phys. Rev. B '''23''', 3082 (1981)|
link=https://doi.org/10.1103/PhysRevB.23.3082
}}{{
Topic|title=MetaGGAs|show={{{1}}}
}}{{
}}{{
Reference|key=sun:prb:11|show={{{1}}}|
Reference|key=sun:prb:11|show={{{1}}}|
Line 39: Line 28:
}}{{
}}{{
Reference|key=sun:natm:16|show={{{1}}}|
Reference|key=sun:natm:16|show={{{1}}}|
bib=J. Sun et al., Nature Chemistry '''8''', 831–836 (2016).|
bib=J. Sun, R. C. Remsing, Y. Zhang, Z. Sun, A. Ruzsinszky, H. Peng, Z. Yang, A. Paul, U. Waghmare, X. Wu, M. L. Klein, and J. P. Perdew, Nat. Chem. '''8''', 831 (2016).|
link=https://doi.org/10.1038/nchem.2535
link=https://doi.org/10.1038/nchem.2535
}}{{
}}{{
Line 47: Line 36:
}}{{
}}{{
Reference|key=sun:jcp:12|show={{{1}}}|
Reference|key=sun:jcp:12|show={{{1}}}|
bib=J. Sun, B. Xiao and A. Ruzsinszky, J. Chem. Phys. '''137''', 051101 (2012).|
bib=J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. '''137''', 051101 (2012).|
link=https://doi.org/10.1063/1.4742312
link=https://doi.org/10.1063/1.4742312
}}{{
}}{{
Reference|key=sun:jcp:13|show={{{1}}}|
Reference|key=sun:jcp:13|show={{{1}}}|
bib=J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria and J. P. Perdew, J. Chem. Phys. '''138''', 044113 (2013).|
bib=J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. '''138''', 044113 (2013).|
link=https://doi.org/10.1063/1.4789414
link=https://doi.org/10.1063/1.4789414
}}{{
}}{{
Reference|key=becke:jcp:06|show={{{1}}}|
Reference|key=becke:jcp:06|show={{{1}}}|
bib=A. D. Becke and E. R. Johnson, J. Chem. Phys. '''124''', 221101 (2006).|
bib=A. D. Becke and E. R. Johnson, J. Chem. Phys. '''124''', 221101 (2006).|
link=https://aip.scitation.org/doi/10.1063/1.2213970
link=https://doi.org/10.1063/1.2213970
}}{{
}}{{
Reference|key=tran:prl:09|show={{{1}}}|
Reference|key=tran:prl:09|show={{{1}}}|
Line 67: Line 56:
}}{{
}}{{
Reference|key=teter:prb:1989|show={{{1}}}|
Reference|key=teter:prb:1989|show={{{1}}}|
bib= M.P. Teter, M.C. Payne and D.C. Allan, Phys. Rev. B '''40''', 12255 (1989).|
bib= M. P. Teter, M. C. Payne, and D. C. Allan, Phys. Rev. B '''40''', 12255 (1989).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.40.12255
link=https://doi.org/10.1103/PhysRevB.40.12255
}}{{
}}{{
Reference|key=bylander:prb:1990|show={{{1}}}|
Reference|key=bylander:prb:1990|show={{{1}}}|
bib=D.M. Bylander, L. Kleinman and S. Lee, Phys Rev. B '''42''', 1394 (1990).|
bib=D. M. Bylander, L. Kleinman, and S. Lee, Phys Rev. B '''42''', 1394 (1990).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.42.1394
link=https://doi.org/10.1103/PhysRevB.42.1394
}}{{
}}{{
Reference|key=davidson:book:1983|show={{{1}}}|
Reference|key=davidson:book:1983|show={{{1}}}|
bib=R. Davidson, Methods in Computational Molecular Physics edited by G.H.F. Diercksen and S. Wilson Vol. 113 NATO Advanced Study Institute, Series C (Plenum, New York, 1983), p. 95.|
bib=R. Davidson, Methods in Computational Molecular Physics edited by G.H.F. Diercksen, and S. Wilson Vol. 113 NATO Advanced Study Institute, Series C (Plenum, New York, 1983), p. 95.|
link=https://www.springer.com/la/book/9789027716385
link=https://doi.org/10.1007/978-94-009-7200-1
}}{{
}}{{
Reference|key=liu:book:1978|show={{{1}}}|
Reference|key=liu:book:1978|show={{{1}}}|
Line 84: Line 73:
Reference|key=wood:jpa:1985|show={{{1}}}|
Reference|key=wood:jpa:1985|show={{{1}}}|
bib= D. M. Wood and A. Zunger, J. Phys. A '''18''', 1343 (1985).|
bib= D. M. Wood and A. Zunger, J. Phys. A '''18''', 1343 (1985).|
link=https://iopscience.iop.org/article/10.1088/0305-4470/18/9/018/pdf
link=https://doi.org/10.1088/0305-4470/18/9/018
}}{{
}}{{
Reference|key=press:book:1986|show={{{1}}}|
Reference|key=press:book:1986|show={{{1}}}|
bib= W.H. Press, B.P. Flannery, S.A. Teukolsky and W.T. Vetterling, em Numerical Recipes (Cambridge University Press, New York, 1986).|
bib= W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, em Numerical Recipes (Cambridge University Press, New York, 1986).|
link=
link=https://archive.org/details/numericalrecipes00pres
}}{{
}}{{
Reference|key=baldereschi:prb:1973|show={{{1}}}|
Reference|key=baldereschi:prb:1973|show={{{1}}}|
bib= A. Baldereschi, Phys. Rev. B '''7''', 5212 (1973).|
bib= A. Baldereschi, Phys. Rev. B '''7''', 5212 (1973).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.7.5212
link=https://doi.org/10.1103/PhysRevB.7.5212
}}{{
}}{{
Reference|key=chadi:prb:1973|show={{{1}}}|
Reference|key=chadi:prb:1973|show={{{1}}}|
bib= D.J. Chadi and M.L. Cohen, Phys. Rev. B '''8''', 5747 (1973).|
bib= D.J. Chadi and M.L. Cohen, Phys. Rev. B '''8''', 5747 (1973).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.8.5747
link=https://doi.org/10.1103/PhysRevB.8.5747
}}{{
}}{{
Reference|key=monkhorst:prb:1976|show={{{1}}}|
Reference|key=monkhorst:prb:1976|show={{{1}}}|
bib= H.J. Monkhorst and J.D. Pack, Phys. Rev. B '''13''', 5188 (1976).|
bib= H.J. Monkhorst and J.D. Pack, Phys. Rev. B '''13''', 5188 (1976).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.13.5188
link=https://doi.org/10.1103/PhysRevB.13.5188
}}{{
}}{{
Reference|key=bloechl:prb:1994|show={{{1}}}|
Reference|key=bloechl:prb:1994|show={{{1}}}|
bib= P.E. Blöchl, O. Jepsen and O.K. Andersen, Phys. Rev. B '''49''', 16223 (1994).|
bib= P.E. Blöchl, O. Jepsen, and O.K. Andersen, Phys. Rev. B '''49''', 16223 (1994).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.16223
link=https://doi.org/10.1103/PhysRevB.49.16223
}}{{
}}{{
Reference|key=wisesa:prb:2016|show={{{1}}}|
Reference|key=wisesa:prb:2016|show={{{1}}}|
bib= P. Wisesa, K.A. McGill, and T. Mueller, Phys. Rev. B '''93''', 155109 (2016).|
bib= P. Wisesa, K.A. McGill, and T. Mueller, Phys. Rev. B '''93''', 155109 (2016).|
link=https://link.aps.org/doi/10.1103/PhysRevB.93.155109
link=https://doi.org/10.1103/PhysRevB.93.155109
}}{{
Reference|key=kplib|show={{{1}}}|
bib=https://muellergroup.jhu.edu/K-Points.html (2022).|
link=https://muellergroup.jhu.edu/K-Points.html
}}{{
}}{{
Reference|key=morgan:cms:2020|show={{{1}}}|
Reference|key=morgan:cms:2020|show={{{1}}}|
bib= W.S. Morgan, J.E. Christensen, P.K. Hamilton, J.J. Jorgensen, B.J. Campbell, G.L.W. Hart, and R.W. Forcade, Comput. Mater. Sci. '''173''', 109340 (2020).|
bib= W.S. Morgan, J.E. Christensen, P.K. Hamilton, J.J. Jorgensen, B.J. Campbell, G.L.W. Hart, and R.W. Forcade, Comput. Mater. Sci. '''173''', 109340 (2020).|
link=https://dx.doi.org/10.1016/j.commatsci.2019.109340
link=https://doi.org/10.1016/j.commatsci.2019.109340
}}{{
Reference|key=auto_gr|show={{{1}}}|
bib=https://github.com/msg-byu/autoGR (2022).|
link=https://github.com/msg-byu/autoGR
}}{{
}}{{
Reference|key=mermin:pra:1965|show={{{1}}}|
Reference|key=mermin:pra:1965|show={{{1}}}|
bib= N.D. Mermin, Phys. Rev. '''137''', A1441 (1965).|
bib= N.D. Mermin, Phys. Rev. '''137''', A1441 (1965).|
link=https://journals.aps.org/pr/abstract/10.1103/PhysRev.137.A1441
link=https://doi.org/10.1103/PhysRev.137.A1441
}}{{
}}{{
Reference|key=devita:phd:1992|show={{{1}}}|
Reference|key=devita:phd:1992|show={{{1}}}|
Line 124: Line 121:
Reference|key=methfessel:prb:1989|show={{{1}}}|
Reference|key=methfessel:prb:1989|show={{{1}}}|
bib= M. Methfessel and A.T. Paxton, Phys. Rev. B '''40''', 3616 (1989).|
bib= M. Methfessel and A.T. Paxton, Phys. Rev. B '''40''', 3616 (1989).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.40.3616
link=https://doi.org/10.1103/PhysRevB.40.3616
}}{{
}}{{
Reference|key=karsai:prb:2018|show={{{1}}}|
Reference|key=karsai:prb:2018|show={{{1}}}|
bib= F. Karsai, M. Humer, E. Flage-Larsen, P. Blaha and G. Kresse, Phys. Rev. B '''98''', 235205 (2018).|
bib= F. Karsai, M. Humer, E. Flage-Larsen, P. Blaha, and G. Kresse, Phys. Rev. B '''98''', 235205 (2018).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.235205
link=https://doi.org/10.1103/PhysRevB.98.235205
}}{{
}}{{
Reference|key=zacharias:prb:2016|show={{{1}}}|
Reference|key=zacharias:prb:2016|show={{{1}}}|
bib= M. Zacharias and F. Giustino, Phys. Rev. B '''94''', 075125 (2016).|
bib= M. Zacharias and F. Giustino, Phys. Rev. B '''94''', 075125 (2016).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.075125
link=https://doi.org/10.1103/PhysRevB.94.075125
}}{{
}}{{
Reference|key=karsai:njp:2018|show={{{1}}}|
Reference|key=karsai:njp:2018|show={{{1}}}|
bib= F. Karsai, M. Engel, E. Flage-Larssen and G. Kresse, New J. of Phys. '''20''', 123008 (2018).|
bib= F. Karsai, M. Engel, E. Flage-Larssen, and G. Kresse, New J. of Phys. '''20''', 123008 (2018).|
link=https://iopscience.iop.org/article/10.1088/1367-2630/aaf53f
link=https://doi.org/10.1088/1367-2630/aaf53f
}}{{
}}{{
Reference|key=bloch:zfp:1932|show={{{1}}}|
Reference|key=bloch:zfp:1932|show={{{1}}}|
Line 144: Line 141:
Reference|key=landau:ctp:1959|show={{{1}}}|
Reference|key=landau:ctp:1959|show={{{1}}}|
bib= L. D. Landau and E. M. Lifshitz, Course of Theoretical Physics: Statistical Physics vol 5, (London: Pergamon), (1959).|
bib= L. D. Landau and E. M. Lifshitz, Course of Theoretical Physics: Statistical Physics vol 5, (London: Pergamon), (1959).|
link=
link=https://doi.org/10.1016/C2009-0-24487-4
}}{{
}}{{
Reference|key=jinnouchi:prl:2019|show={{{1}}}|
Reference|key=jinnouchi:prl:2019|show={{{1}}}|
bib= R. Jinnouchi, J. Lahnsteiner, F. Karsai, G. Kresse and M. Bokdam, Phys. Rev. Lett. '''122''', 225701 (2019).|
bib= R. Jinnouchi, J. Lahnsteiner, F. Karsai, G. Kresse, and M. Bokdam, Phys. Rev. Lett. '''122''', 225701 (2019).|
link=https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.122.225701
link=https://doi.org/10.1103/PhysRevLett.122.225701
}}{{
}}{{
Reference|key=jinnouchi2:arx:2019|show={{{1}}}|
Reference|key=jinnouchi2:arx:2019|show={{{1}}}|
bib= R. Jinnouchi, F. Karsai and G. Kresse, Phys. Rev. B '''100''', 014105 (2019).|
bib= R. Jinnouchi, F. Karsai, and G. Kresse, Phys. Rev. B '''100''', 014105 (2019).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.100.014105
link=https://doi.org/10.1103/PhysRevB.100.014105
}}{{
}}{{
Reference|key=bartok:prb:2013|show={{{1}}}|
Reference|key=bartok:prb:2013|show={{{1}}}|
bib= A. P. Bartók, R. Kondor, and G. Csányi, Phys. Rev. B '''87''', 184115 (2013).|
bib= A. P. Bartók, R. Kondor, and G. Csányi, Phys. Rev. B '''87''', 184115 (2013).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.184115
link=https://doi.org/10.1103/PhysRevB.87.184115
}}{{
}}{{
Reference|key=bartok:prl:2010|show={{{1}}}|
Reference|key=bartok:prl:2010|show={{{1}}}|
bib= A. P. Bartók, M.C. Payne, R. Kondor, and G. Csányi, Phys. Rev. Lett '''104''', 136403 (2010).|
bib= A. P. Bartók, M.C. Payne, R. Kondor, and G. Csányi, Phys. Rev. Lett '''104''', 136403 (2010).|
link=https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.104.136403
link=https://doi.org/10.1103/PhysRevLett.104.136403
}}{{
}}{{
Reference|key=bishop:book:2006|show={{{1}}}|
Reference|key=bishop:book:2006|show={{{1}}}|
Line 167: Line 164:
}}{{
}}{{
Reference|key=miwa:prb:2016|show={{{1}}}|
Reference|key=miwa:prb:2016|show={{{1}}}|
bib= K. Miwa, and H. Ohno, Phys. Rev. B '''94''', 184109 (2016).|
bib= K. Miwa and H. Ohno, Phys. Rev. B '''94''', 184109 (2016).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.184109
link=https://doi.org/10.1103/PhysRevB.94.184109
}}{{
}}{{
Reference|key=gull:book:1989|show={{{1}}}|
Reference|key=gull:book:1989|show={{{1}}}|
bib= S.F. Gull, and J. Skilling, Maximum Entropy Bayesian Methods, Fundam. Theor. Phys., 28th ed. (Springer, Dordrecht, 1989).|
bib= S.F. Gull and J. Skilling, Maximum Entropy Bayesian Methods, Fundam. Theor. Phys., 28th ed. (Springer, Dordrecht, 1989).|
link=https://www.springer.com/de/book/9780792302247
link=https://doi.org/10.1007/978-94-015-7860-8
}}{{
}}{{
Reference|key=mackay:neu:2012|show={{{1}}}|
Reference|key=mackay:neu:2012|show={{{1}}}|
bib= D. J. C. Mackay, Neural Computation '''4''', 415 (1992).|
bib= D. J. C. Mackay, Neural Computation '''4''', 415 (1992).|
link=http://dx.doi.org/10.1162/neco.1992.4.3.415  
link=https://doi.org/10.1162/neco.1992.4.3.415  
}}{{
}}{{
Reference|key=jinnouchi:pcl:2017|show={{{1}}}|
Reference|key=jinnouchi:pcl:2017|show={{{1}}}|
bib= R. Jinnouchi, and R. Asahi, J. Phys. Chem. Lett. '''8''', 4279 (2017).|
bib= R. Jinnouchi and R. Asahi, J. Phys. Chem. Lett. '''8''', 4279 (2017).|
link=https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b02010?af=R
link=https://doi.org/10.1021/acs.jpclett.7b02010  
}}{{
}}{{
Reference|key=behler:prl:2007|show={{{1}}}|
Reference|key=behler:prl:2007|show={{{1}}}|
bib= R. Behler, and M. Parrinello, Phys. Rev. Lett. '''98''', 146401 (2007).|
bib= R. Behler and M. Parrinello, Phys. Rev. Lett. '''98''', 146401 (2007).|
link=https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.98.146401
link=https://doi.org/10.1103/PhysRevLett.98.146401
}}{{
}}{{
Reference|key=andersen:jcp:1980|show={{{1}}}|
Reference|key=andersen:jcp:1980|show={{{1}}}|
bib= H. C. Andersen, J. Chem. Phys. '''72''', 2384 (1980).|
bib= H. C. Andersen, J. Chem. Phys. '''72''', 2384 (1980).|
link=https://dx.doi.org/10.1063/1.439486
link=https://doi.org/10.1063/1.439486
}}{{
}}{{
Reference|key=frenkel:book:1996|show={{{1}}}|
Reference|key=frenkel:book:1996|show={{{1}}}|
bib= D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic Press, London, 1996).|
bib= D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic Press, London, 1996).|
link=
link=https://doi.org/10.1016/B978-0-12-267351-1.X5000-7
}}{{
}}{{
Reference|key=boyd:book:2000|show={{{1}}}|
Reference|key=boyd:book:2000|show={{{1}}}|
bib= J. P. Boyd, Chebyshev and Fourier Spectral Methods (Dover Publications, New York, 2000).|
bib= J. P. Boyd, Chebyshev and Fourier Spectral Methods (Dover Publications, New York, 2000).|
link=
link=https://link.springer.com/gp/book/9783540514879
}}{{
}}{{
Reference|key=szlachta:prb:2014|show={{{1}}}|
Reference|key=szlachta:prb:2014|show={{{1}}}|
bib= W. J. Szlachta, A. P. Bartók, and G. Csányi, Phys. Rev. B '''90''', 104108 (2014).|
bib= W. J. Szlachta, A. P. Bartók, and G. Csányi, Phys. Rev. B '''90''', 104108 (2014).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.104108
link=https://doi.org/10.1103/PhysRevB.90.104108
}}{{
}}{{
Reference|key=nose:jcp:1984|show={{{1}}}|
Reference|key=nose:jcp:1984|show={{{1}}}|
bib= S. Nos&eacute;, J. Chem. Phys. '''81''', 511 (1984).|
bib= S. Nos&eacute;, J. Chem. Phys. '''81''', 511 (1984).|
link=http://dx.doi.org/10.1063/1.447334
link=https://doi.org/10.1063/1.447334
}}{{
}}{{
Reference|key=nose:ptp:1991|show={{{1}}}|
Reference|key=nose:ptp:1991|show={{{1}}}|
bib= S. Nos&eacute;, Prog. Theor. Phys. Suppl. '''103''', 1 (1991).|
bib= S. Nos&eacute;, Prog. Theor. Phys. Suppl. '''103''', 1 (1991).|
link=
link=https://doi.org/10.1143/PTPS.103.1
}}{{
}}{{
Reference|key=bylander:prb:1992|show={{{1}}}|
Reference|key=bylander:prb:1992|show={{{1}}}|
bib= D. M. Bylander and L. Kleinman, Phys. Rev. B '''46''', 13756 (1992).|
bib= D. M. Bylander and L. Kleinman, Phys. Rev. B '''46''', 13756 (1992).|
link=http://link.aps.org/doi/10.1103/PhysRevB.46.13756
link=https://doi.org/10.1103/PhysRevB.46.13756
}}{{
}}{{
Reference|key=hoover:pra:1985|show={{{1}}}|
Reference|key=hoover:pra:1985|show={{{1}}}|
bib= W. G. Hoover, Phys. Rev. A '''31''', 1695 (1985).|
bib= W. G. Hoover, Phys. Rev. A '''31''', 1695 (1985).|
link=https://journals.aps.org/pra/abstract/10.1103/PhysRevA.31.1695
link=https://doi.org/10.1103/PhysRevA.31.1695
}}{{
}}{{
Reference|key=allen:book:1991|show={{{1}}}|
Reference|key=allen:book:1991|show={{{1}}}|
Line 223: Line 220:
}}{{
}}{{
Reference|key=hoover:prl:1982|show={{{1}}}|
Reference|key=hoover:prl:1982|show={{{1}}}|
bib= W. G. Hoover, A. J. C. Ladd and B. Moran, Phys. Rev. Lett. '''48''', 1818 (1982).|
bib= W. G. Hoover, A. J. C. Ladd, and B. Moran, Phys. Rev. Lett. '''48''', 1818 (1982).|
link=https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.48.1818
link=https://doi.org/10.1103/PhysRevLett.48.1818
}}{{
}}{{
Reference|key=evans:jcp:1983|show={{{1}}}|
Reference|key=evans:jcp:1983|show={{{1}}}|
bib= D. J. Evans, J. Chem. Phys. '''78''', 3297 (1983).|
bib= D. J. Evans, J. Chem. Phys. '''78''', 3297 (1983).|
link=https://aip.scitation.org/doi/abs/10.1063/1.445195
link=https://doi.org/10.1063/1.445195
}}{{
}}{{
Reference|key=parrinello:prl:1980|show={{{1}}}|
Reference|key=parrinello:prl:1980|show={{{1}}}|
bib= M. Parrinello and A. Rahman, Phys. Rev. Lett. '''45''', 1196 (1980).|
bib= M. Parrinello and A. Rahman, Phys. Rev. Lett. '''45''', 1196 (1980).|
link=http://dx.doi.org/10.1103/PhysRevLett.45.1196
link=https://doi.org/10.1103/PhysRevLett.45.1196
}}{{
}}{{
Reference|key=parrinello:jap:1981|show={{{1}}}|
Reference|key=parrinello:jap:1981|show={{{1}}}|
bib= M. Parrinello and A. Rahman, J. Appl. Phys. '''52''', 7182 (1981).|
bib= M. Parrinello and A. Rahman, J. Appl. Phys. '''52''', 7182 (1981).|
link=http://dx.doi.org/10.1063/1.328693
link=https://doi.org/10.1063/1.328693
}}{{
}}{{
Reference|key=pederson:prb:1991|show={{{1}}}|
Reference|key=pederson:prb:1991|show={{{1}}}|
bib= M.R. Pederson and K.A. Jackson, Phys. Rev. B '''43''', 7312 (1991).|
bib= M.R. Pederson and K.A. Jackson, Phys. Rev. B '''43''', 7312 (1991).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.43.7312
link=https://doi.org/10.1103/PhysRevB.43.7312
}}{{
}}{{
Reference|key=gajdos:prb:2006|show={{{1}}}|
Reference|key=gajdos:prb:2006|show={{{1}}}|
bib= M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B '''73''', 045112 (2006).|
bib= M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B '''73''', 045112 (2006).|
link=http://link.aps.org/doi/10.1103/PhysRevB.73.045112
link=https://doi.org/10.1103/PhysRevB.73.045112
}}{{
}}{{
Reference|key=bokdam:scr:2016|show={{{1}}}|
Reference|key=bokdam:scr:2016|show={{{1}}}|
bib= M.Bokdam et al., Scientific Reports '''6''', 28618 (2016).|
bib= M. Bokdam, T. Sander, A. Stroppa, S. Picozzi, D. D. Sarma, C. Franchini, and G. Kresse, Sci. Rep. '''6''', 28618 (2016).|
link=https://www.nature.com/articles/srep28618
link=https://doi.org/10.1038/srep28618
}}{{
}}{{
Reference|key=molinari:jmp:2007|show={{{1}}}|
Reference|key=molinari:jmp:2007|show={{{1}}}|
bib= L. G. Molinari, J. Math. Phys. '''48''', 052113 (2007).|
bib= L. G. Molinari, J. Math. Phys. '''48''', 052113 (2007).|
link=https://aip.scitation.org/doi/10.1063/1.2740469
link=https://doi.org/10.1063/1.2740469
}}{{
}}{{
Reference|key=gell-mann:pr:106|show={{{1}}}|
Reference|key=gell-mann:pr:106|show={{{1}}}|
bib= M. Gell-Mann, K. Brueckner, J. Phys. '''106''', 364 (1957).|
bib= M. Gell-Mann and K. Brueckner, J. Phys. '''106''', 364 (1957).|
link=https://journals.aps.org/pr/abstract/10.1103/PhysRev.106.364
link=https://doi.org/10.1103/PhysRev.106.364
}}{{
}}{{
Reference|key=feynman:pr:76|show={{{1}}}|
Reference|key=feynman:pr:76|show={{{1}}}|
bib= R. P. Feynman, J. Phys. '''76''', 749 (1948).|
bib= R. P. Feynman, J. Phys. '''76''', 749 (1948).|
link=https://journals.aps.org/pr/abstract/10.1103/PhysRev.76.749
link=https://doi.org/10.1103/PhysRev.76.749
}}{{
}}{{
Reference|key=bohm:pr:82|show={{{1}}}|
Reference|key=bohm:pr:82|show={{{1}}}|
bib= D. Bohm and D. Pines, J. Phys. '''82''', 625 (1951).|
bib= D. Bohm and D. Pines, J. Phys. '''82''', 625 (1951).|
link=https://journals.aps.org/pr/abstract/10.1103/PhysRev.82.625
link=https://doi.org/10.1103/PhysRev.82.625
}}{{
}}{{
Reference|key=gell-mann:pr:84|show={{{1}}}|
Reference|key=gell-mann:pr:84|show={{{1}}}|
bib= M. Gell-Mann and F. Low, J. Phys. '''84''', 350 (1951).|
bib= M. Gell-Mann and F. Low, J. Phys. '''84''', 350 (1951).|
link=https://journals.aps.org/pr/abstract/10.1103/PhysRev.84.350
link=https://doi.org/10.1103/PhysRev.84.350
}}{{
}}{{
Reference|key=fetter:2003|show={{{1}}}|
Reference|key=fetter:2003|show={{{1}}}|
Line 280: Line 277:
Reference|key=wick:1950|show={{{1}}}|
Reference|key=wick:1950|show={{{1}}}|
bib=G. C. Wick, Phys. Rev. '''80''', 268 (1950).|
bib=G. C. Wick, Phys. Rev. '''80''', 268 (1950).|
link=https://journals.aps.org/pr/abstract/10.1103/PhysRev.80.268
link=https://doi.org/10.1103/PhysRev.80.268
}}{{
}}{{
Reference|key=negele:1988|show={{{1}}}|
Reference|key=negele:1988|show={{{1}}}|
Line 288: Line 285:
Reference|key=harl:2008|show={{{1}}}|
Reference|key=harl:2008|show={{{1}}}|
bib= J. Harl and G. Kresse, Phys. Rev. B '''77''', 045136 (2008).|
bib= J. Harl and G. Kresse, Phys. Rev. B '''77''', 045136 (2008).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.115126
link=https://doi.org/10.1103/PhysRevB.81.115126
}}{{
}}{{
Reference|key=klimes:2014|show={{{1}}}|
Reference|key=klimes:2014|show={{{1}}}|
bib= J. Klimeš, M. Kaltak, and G. Kresse, Phys. Rev. B '''90''', 075125 (2014).|
bib= J. Klimeš, M. Kaltak, and G. Kresse, Phys. Rev. B '''90''', 075125 (2014).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.075125
link=https://doi.org/10.1103/PhysRevB.90.075125
}}{{
}}{{
Reference|key=kaltak:2014|show={{{1}}}|
Reference|key=kaltak:2014|show={{{1}}}|
bib= M. Kaltak, J. Klimeš, and G. Kresse, J. Chem. Theory Comput. '''10''', 2498-2507 (2014). |
bib= M. Kaltak, J. Klimeš, and G. Kresse, J. Chem. Theory Comput. '''10''', 2498-2507 (2014). |
link=https://pubs.acs.org/doi/abs/10.1021/ct5001268
link=https://doi.org/10.1021/ct5001268
}}{{
}}{{
Reference|key=harl:2010|show={{{1}}}|
Reference|key=harl:2010|show={{{1}}}|
bib= J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B '''81''', 115126 (2010).|
bib= J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B '''81''', 115126 (2010).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.115126
link=https://doi.org/10.1103/PhysRevB.81.115126
}}{{
}}{{
Reference|key=adler:1962|show={{{1}}}|
Reference|key=adler:1962|show={{{1}}}|
bib= S. L. Adler, Phys. Rev. '''126''', 413 (1962)|
bib= S. L. Adler, Phys. Rev. '''126''', 413 (1962)|
link=https://journals.aps.org/pr/abstract/10.1103/PhysRev.126.413
link=https://doi.org/10.1103/PhysRev.126.413
}}{{
}}{{
Reference|key=wiser:1963|show={{{1}}}|
Reference|key=wiser:1963|show={{{1}}}|
bib= N. Wiser, Phys. Rev. '''129''', 62 (1963)|
bib= N. Wiser, Phys. Rev. '''129''', 62 (1963)|
link=https://journals.aps.org/pr/abstract/10.1103/PhysRev.129.62
link=https://doi.org/10.1103/PhysRev.129.62
}}{{
}}{{
Reference|key=kaltak:prb:2014|show={{{1}}}|
Reference|key=kaltak:prb:2014|show={{{1}}}|
bib= M. Kaltak, J. Klimeš and G. Kresse, Phys. Rev. B '''90''', 054115 (2014).|
bib= M. Kaltak, J. Klimeš, and G. Kresse, Phys. Rev. B '''90''', 054115 (2014).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.054115
link=https://doi.org/10.1103/PhysRevB.90.054115
}}{{
}}{{
Reference|key=rojas:prl:1995|show={{{1}}}|
Reference|key=rojas:prl:1995|show={{{1}}}|
bib= H. N. Rojas, R. W. Godby, and R. J. Needs, Phys. Rev. Lett. '''74''', 1827 (1995).|
bib= H. N. Rojas, R. W. Godby, and R. J. Needs, Phys. Rev. Lett. '''74''', 1827 (1995).|
link=https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.74.1827
link=https://doi.org/10.1103/PhysRevLett.74.1827
}}{{
}}{{
Reference|key=paier:2008|show={{{1}}}|
Reference|key=paier:2008|show={{{1}}}|
bib= J. Paier, M. Marsman, G. Kresse, Phys. Rev. B '''78''', 121201 (2008).|
bib= J. Paier, M. Marsman, and G. Kresse, Phys. Rev. B '''78''', 121201 (2008).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.121201
link=https://doi.org/10.1103/PhysRevB.78.121201
}}{{
}}{{
Reference|key=cococcioni:2005|show={{{1}}}|
Reference|key=cococcioni:2005|show={{{1}}}|
bib= M. Cococcioni and S. de Gironcoli, Phys. Rev. B '''71''', 035105 (2005).|
bib= M. Cococcioni and S. de Gironcoli, Phys. Rev. B '''71''', 035105 (2005).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.035105
link=https://doi.org/10.1103/PhysRevB.71.035105
}}{{
}}{{
Reference|key=Steiner:2016|show={{{1}}}|
Reference|key=Steiner:2016|show={{{1}}}|
bib= S. Steiner, S. Khmelevskyi, M. Marsman, and G. Kresse, Phys. Rev. B '''93''', 224425 (2016).|
bib= S. Steiner, S. Khmelevskyi, M. Marsman, and G. Kresse, Phys. Rev. B '''93''', 224425 (2016).|
link=https://dx.doi.org/10.1103/PhysRevB.93.224425
link=https://doi.org/10.1103/PhysRevB.93.224425
}}{{
}}{{
Reference|key=jarzynski:prl:1997|show={{{1}}}|
Reference|key=jarzynski:prl:1997|show={{{1}}}|
bib= C. Jarzynski, Phys. Rev. Lett. '''78''', 2690 (1997).|
bib= C. Jarzynski, Phys. Rev. Lett. '''78''', 2690 (1997).|
link=https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.78.2690
link=https://doi.org/10.1103/PhysRevLett.78.2690
}}{{
}}{{
Reference|key=linlin:jctc:2016|show={{{1}}}|
Reference|key=linlin:jctc:2016|show={{{1}}}|
Line 339: Line 336:
}}{{
}}{{
Reference|key=schaefer:JCP2017|show={{{1}}}|
Reference|key=schaefer:JCP2017|show={{{1}}}|
bib= T. Schäfer, B. Ramberger and G. Kresse, J. Chem. Phys. '''146''', 104101 (2017).|
bib= T. Schäfer, B. Ramberger, and G. Kresse, J. Chem. Phys. '''146''', 104101 (2017).|
link=https://dx.doi.org/10.1063/1.4976937
link=https://doi.org/10.1063/1.4976937
}}{{
}}{{
Reference|key=dorner:PRL:2018|show={{{1}}}|
Reference|key=dorner:PRL:2018|show={{{1}}}|
Line 348: Line 345:
Reference|key=Kaltak:PRB:2020|show={{{1}}}|
Reference|key=Kaltak:PRB:2020|show={{{1}}}|
bib= M. Kaltak and G. Kresse, Phys. Rev. B. '''101''', 205145 (2020).|
bib= M. Kaltak and G. Kresse, Phys. Rev. B. '''101''', 205145 (2020).|
link=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.205145
link=https://doi.org/10.1103/PhysRevB.101.205145
}}{{
}}{{
Reference|key=KohnLuttinger:PR:1960|show={{{1}}}|
Reference|key=KohnLuttinger:PR:1960|show={{{1}}}|
bib= W. Kohn and J. M. Luttinger, Phys. Rev. '''118''', 41 (1960).|
bib= W. Kohn and J. M. Luttinger, Phys. Rev. '''118''', 41 (1960).|
link=https://journals.aps.org/pr/abstract/10.1103/PhysRev.118.41
link=https://doi.org/10.1103/PhysRev.118.41
}}{{
}}{{
Reference|key=Matsubara:PTP:1955|show={{{1}}}|
Reference|key=Matsubara:PTP:1955|show={{{1}}}|
Line 360: Line 357:
Reference|key=ODonnell:APL:1991|show={{{1}}}|
Reference|key=ODonnell:APL:1991|show={{{1}}}|
bib= K.P. ODonnel and X. Chen, Appl. Phys. Lett. '''58''', 2924 (1991).|
bib= K.P. ODonnel and X. Chen, Appl. Phys. Lett. '''58''', 2924 (1991).|
link=https://aip.scitation.org/doi/10.1063/1.104723
link=https://doi.org/10.1063/1.104723
}}{{
}}{{
Reference|key=Baroni:RMG:2010|show={{{1}}}|
Reference|key=Baroni:RMG:2010|show={{{1}}}|
bib= S. Baroni, P. Giannozzi and E. Isaev, Rev. in Min. and Geochem. '''71''', 39 (2010).|
bib= S. Baroni, P. Giannozzi, and E. Isaev, Rev. Min. Geochem. '''71''', 39 (2010).|
link=https://pubs.geoscienceworld.org/msa/rimg/article-abstract/71/1/39/140842/Density-Functional-Perturbation-Theory-for-Quasi?redirectedFrom=fulltext
link=https://doi.org/10.2138/rmg.2010.71.3
}}{{
}}{{
Reference|key=Schuler:JPCM:2018|show={{{1}}}|
Reference|key=Schuler:JPCM:2018|show={{{1}}}|
Line 372: Line 369:
Reference|key=Zacharias:PRL:2015|show={{{1}}}|
Reference|key=Zacharias:PRL:2015|show={{{1}}}|
bib= M. Zacharias, C. E. Patrick, and F. Giustino, Phys. Rev. Lett. '''115''', 177401 (2015).|
bib= M. Zacharias, C. E. Patrick, and F. Giustino, Phys. Rev. Lett. '''115''', 177401 (2015).|
link=https://link.aps.org/doi/10.1103/PhysRevB.94.075125
link=https://doi.org/10.1103/PhysRevB.94.075125
}}{{
}}{{
Reference|key=kresse:prb:96|show={{{1}}}|
Reference|key=kresse:prb:96|show={{{1}}}|
bib=G. Kresse and J. Furthmüller, Phys. Rev. B '''54''', 11169 (1996).|
bib=G. Kresse and J. Furthmüller, Phys. Rev. B '''54''', 11169 (1996).|
link=http://link.aps.org/doi/10.1103/PhysRevB.54.11169
link=https://doi.org/10.1103/PhysRevB.54.11169
}}{{
}}{{
Reference|key=arias:prl:92|show={{{1}}}|
Reference|key=arias:prl:92|show={{{1}}}|
bib=T.A. Arias, M.C. Payne, J.D. Joannopoulos, Phys. Rev. Lett. '''69''', 1077 (1992).|
bib=T.A. Arias, M.C. Payne, and J.D. Joannopoulos, Phys. Rev. Lett. '''69''', 1077 (1992).|
link=http://link.aps.org/doi/10.1103/PhysRevLett.69.1077
link=https://doi.org/10.1103/PhysRevLett.69.1077
}}{{
}}{{
Reference|key=gillan:jpc:89|show={{{1}}}|
Reference|key=gillan:jpc:89|show={{{1}}}|
bib=M.J. Gillan, J. Phys.: Condens. Matter '''1''', 689 (1989).|
bib=M. J. Gillan, J. Phys.: Condens. Matter '''1''', 689 (1989).|
link=http://dx.doi.org/10.1088/0953-8984/1/4/005
link=https://doi.org/10.1088/0953-8984/1/4/005
}}{{
}}{{
Reference|key=stich:prb:89|show={{{1}}}|
Reference|key=stich:prb:89|show={{{1}}}|
bib=I. Stich, R. Car, M. Parrinello and S. Baroni, Phys. Rev. B '''39''', 4997 (1989).|
bib=I. Stich, R. Car, M. Parrinello, and S. Baroni, Phys. Rev. B '''39''', 4997 (1989).|
link=https://doi.org/10.1103/PhysRevB.39.4997
link=https://doi.org/10.1103/PhysRevB.39.4997
}}{{
}}{{
Line 395: Line 392:
}}{{
}}{{
Reference|key=bloechl:prb:94b|show={{{1}}}|
Reference|key=bloechl:prb:94b|show={{{1}}}|
bib= P.E. Blöchl, Phys. Rev. B '''50''', 17953 (1994).|
bib= P. E. Blöchl, Phys. Rev. B '''50''', 17953 (1994).|
link=https://doi.org/10.1103/PhysRevB.50.17953
link=https://doi.org/10.1103/PhysRevB.50.17953
}}{{
}}{{
Line 439: Line 436:
}}{{
}}{{
Reference|key=jinnouchi:jcm:20|show={{{1}}}|  
Reference|key=jinnouchi:jcm:20|show={{{1}}}|  
bib=R. Jinnouchi, F. Karsai, C. Verdi, R. Asahi and G. Kresse, J. Chem. Phys. '''152''', 234102 (2020).|  
bib=R. Jinnouchi, F. Karsai, C. Verdi, R. Asahi, and G. Kresse, J. Chem. Phys. '''152''', 234102 (2020).|  
link=https://doi.org/10.1063/5.0009491
link=https://doi.org/10.1063/5.0009491
}}{{
}}{{
Line 451: Line 448:
}}{{
}}{{
Reference|key=eckhardt:prb:2014|show={{{1}}}|  
Reference|key=eckhardt:prb:2014|show={{{1}}}|  
bib=C. Eckhardt , K. Hummer,  and G. Kresse, Indirect-to-direct gap transition in strained and unstrained Snx Ge1−x alloys. Phys. Rev. B '''89''', 165201 (2014).|  
bib=C. Eckhardt , K. Hummer,  and G. Kresse, Phys. Rev. B '''89''', 165201 (2014).|  
link=https://doi.org/10.1103/PhysRevB.89.165201
link=https://doi.org/10.1103/PhysRevB.89.165201
}}{{
}}{{
Reference|key=bellaiche:prb:2000|show={{{1}}}|  
Reference|key=bellaiche:prb:2000|show={{{1}}}|  
bib=L. Bellaiche and D. Vanderbilt, Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites. Phys. Rev. B '''61''', 7877 (2000).|  
bib=L. Bellaiche and D. Vanderbilt, Phys. Rev. B '''61''', 7877 (2000).|  
link=https://doi.org/10.1103/PhysRevB.61.7877
link=https://doi.org/10.1103/PhysRevB.61.7877
}}{{
}}{{
Reference|key=neugebauer:prb:1992|show={{{1}}}|  
Reference|key=neugebauer:prb:1992|show={{{1}}}|  
bib=J. Neugebauer and M. Scheffler, Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111). Phys. Rev. B '''46''', 16067 (1992).|  
bib=J. Neugebauer and M. Scheffler, Phys. Rev. B '''46''', 16067 (1992).|  
link=http://doi.org/10.1103/PhysRevB.46.16067
link=https://doi.org/10.1103/PhysRevB.46.16067
}}{{
}}{{
Reference|key=bartok:jcp:19|show={{{1}}}|  
Reference|key=bartok:jcp:19|show={{{1}}}|  
bib=A. P. Bartók and J. R. Yates, Regularized SCAN functional, J. Chem. Phys. '''150''', 161101 (2019).|  
bib=A. P. Bartók and J. R. Yates, J. Chem. Phys. '''150''', 161101 (2019).|  
link=https://doi.org/10.1063/1.5094646
link=https://doi.org/10.1063/1.5094646
}}{{
}}{{
Reference|key=mejia-rodriguez:jcp:19|show={{{1}}}|  
Reference|key=mejia-rodriguez:jcp:19|show={{{1}}}|  
bib=D. Mejía-Rodríguez and S. B. Trickey, Comment on “Regularized SCAN functional” (J. Chem. Phys. 150, 161101 (2019)), J. Chem. Phys. '''151''', 207101 (2019).|  
bib=D. Mejía-Rodríguez and S. B. Trickey, J. Chem. Phys. '''151''', 207101 (2019).|  
link=https://doi.org/10.1063/1.5120408
link=https://doi.org/10.1063/1.5120408
}}{{
}}{{
Reference|key=furness:jpcl:20|show={{{1}}}|  
Reference|key=furness:jpcl:20|show={{{1}}}|  
bib=J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, Accurate and Numerically Efficient r<math>^2</math>SCAN Meta-Generalized Gradient Approximation, J. Phys. Chem. Lett. '''11''', 8208 (2020).|  
bib=J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. '''11''', 8208 (2020).|  
link=https://doi.org/10.1021/acs.jpclett.0c02405
link=https://doi.org/10.1021/acs.jpclett.0c02405
}}{{
}}{{
Reference|key=harl:prb:08|show={{{1}}}|  
Reference|key=harl:prb:08|show={{{1}}}|  
bib=J. Harl, and G. Kresse, Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory, Phys. Rev. B '''77''', 045136 (2008).|  
bib=J. Harl and G. Kresse, Phys. Rev. B '''77''', 045136 (2008).|  
link=https://doi.org/10.1103/PhysRevB.77.045136
link=https://doi.org/10.1103/PhysRevB.77.045136
}}{{
}}{{
Reference|key=klimes:prb:14|show={{{1}}}|  
Reference|key=klimes:prb:14|show={{{1}}}|  
bib=J. Klimeš, M. Kaltak, and G. Kresse, Predictive <math>GW</math> calculations using plane waves and pseudopotentials, Phys. Rev. B '''90''', 075125 (2014).|  
bib=J. Klimeš, M. Kaltak, and G. Kresse, Phys. Rev. B '''90''', 075125 (2014).|  
link=http://doi.org/10.1103/PhysRevB.90.075125
link=https://doi.org/10.1103/PhysRevB.90.075125
}}{{
}}{{
Reference|key=ramberger:prl:118|show={{{1}}}|  
Reference|key=ramberger:prl:118|show={{{1}}}|  
bib=B. Ramberger, T. Schäfer and G. Kresse, Analytic Interatomic Forces in the Random Phase Approximation, Phys. Rev. Lett '''118''', 106403 (2017).|  
bib=B. Ramberger, T. Schäfer and G. Kresse, Phys. Rev. Lett '''118''', 106403 (2017).|  
link=https://doi.org/10.1103/PhysRevLett.118.106403
link=https://doi.org/10.1103/PhysRevLett.118.106403
}}{{
}}{{
Reference|key=riemelmoser:jcp:2020|show={{{1}}}|  
Reference|key=riemelmoser:jcp:2020|show={{{1}}}|  
bib=S. Riemelmoser, M. Kaltak, and G. Kresse, Plane wave basis set correction methods for RPA correlation energies, JCP '''152(13)''', 134103 (2020).|  
bib=S. Riemelmoser, M. Kaltak, and G. Kresse, JCP '''152(13)''', 134103 (2020).|  
link=https://doi.org/10.1063/5.0002246
link=https://doi.org/10.1063/5.0002246
}}{{
}}{{
Reference|key=dale:mms:2018|show={{{1}}}|  
Reference|key=damle:mms:2018|show={{{1}}}|  
bib=A. Dale, and L. Lin, Disentanglement via Entanglement: A Unified Method for Wannier Localization, Multiscale Model. Simul., '''16(3)''', 1392–1410 (2018).|  
bib=A. Damle and L. Lin, Multiscale Model. Simul., '''16(3)''', 1392–1410 (2018).|  
link=https://doi.org/10.1137/17M1129696
link=https://doi.org/10.1137/17M1129696
}}{{
}}{{
Line 503: Line 500:
}}{{
}}{{
Reference|key=perdew:prl:1996|show={{{1}}}|  
Reference|key=perdew:prl:1996|show={{{1}}}|  
bib=J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., '''77''', 3865 (1996).|  
bib=J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., '''77''', 3865 (1996).|  
link=https://doi.org/10.1103/PhysRevLett.77.3865
link=https://doi.org/10.1103/PhysRevLett.77.3865
}}{{
}}{{
Line 511: Line 508:
}}{{
}}{{
Reference|key=shishkin:prb:2006|show={{{1}}}|  
Reference|key=shishkin:prb:2006|show={{{1}}}|  
bib=M. Shishkin and G. Kresse, Implementation and performance of the frequency-dependent GW method within the PAW framework, Phys. Rev. B '''74''', 035101 (2006).|  
bib=M. Shishkin and G. Kresse, Phys. Rev. B '''74''', 035101 (2006).|  
link=https://doi.org/10.1103/PhysRevB.74.035101
link=https://doi.org/10.1103/PhysRevB.74.035101
}}{{
}}{{
Reference|key=shishkin:prb:2007|show={{{1}}}|  
Reference|key=shishkin:prb:2007|show={{{1}}}|  
bib=M. Shishkin and G. Kresse, Self-consistent GW calculations for semiconductors and insulators, Phys. Rev. B '''75''', 235102 (2007).|  
bib=M. Shishkin and G. Kresse, Phys. Rev. B '''75''', 235102 (2007).|  
link=https://doi.org/10.1103/PhysRevB.75.235102
link=https://doi.org/10.1103/PhysRevB.75.235102
}}{{
}}{{
Reference|key=shishkin:prl:2007|show={{{1}}}|  
Reference|key=shishkin:prl:2007|show={{{1}}}|  
bib=M. Shishkin, M. Marsman, and G. Kresse, Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections, Phys. Rev. Lett. '''99''', 246403 (2007).|  
bib=M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. '''99''', 246403 (2007).|  
link=https://doi.org/10.1103/PhysRevLett.99.246403
link=https://doi.org/10.1103/PhysRevLett.99.246403
}}{{
}}{{
Reference|key=fuchs:prb:2007|show={{{1}}}|  
Reference|key=fuchs:prb:2007|show={{{1}}}|  
bib=F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Quasiparticle band structure based on a generalized Kohn-Sham scheme, Phys. Rev. B '''76''', 115109 (2007).|  
bib=F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B '''76''', 115109 (2007).|  
link=https://doi.org/10.1103/PhysRevB.76.115109
link=https://doi.org/10.1103/PhysRevB.76.115109
}}{{
}}{{
Reference|key=liu:prb:2016|show={{{1}}}|  
Reference|key=liu:prb:2016|show={{{1}}}|  
bib=P. Liu, M. Kaltak, J. Klimes, and G. Kresse, Cubic scaling GW: Towards fast quasiparticle calculations, Phys. Rev. B '''94''', 165109 (2016).|  
bib=P. Liu, M. Kaltak, J. Klimes, and G. Kresse, Phys. Rev. B '''94''', 165109 (2016).|  
link=https://doi.org/10.1103/PhysRevB.94.165109
link=https://doi.org/10.1103/PhysRevB.94.165109
}}{{
}}{{
Reference|key=hybertsen:prb:1986|show={{{1}}}|  
Reference|key=hybertsen:prb:1986|show={{{1}}}|  
bib=M. S. Hybertsen, and S. G. Louie, Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, Phys. Ref. B '''34''', 5390 (1986).|  
bib=M. S. Hybertsen and S. G. Louie, Phys. Ref. B '''34''', 5390 (1986).|  
link=https://doi.org/10.1103/PhysRevB.34.5390  
link=https://doi.org/10.1103/PhysRevB.34.5390  
}}{{
}}{{
Reference|key=bruneval:prb:06|show={{{1}}}|  
Reference|key=bruneval:prb:06|show={{{1}}}|  
bib=F. Bruneval, N. Vast, and L. Reining, Effect of self-consistency on quasiparticles in solids, Phys. Rev. B '''74''', 45102 (2006).|  
bib=F. Bruneval, N. Vast, and L. Reining, Phys. Rev. B '''74''', 45102 (2006).|  
link=https://doi.org/10.1103/PhysRevB.74.045102
link=https://doi.org/10.1103/PhysRevB.74.045102
}}{{
}}{{
Reference|key=grumet:prb:2018|show={{{1}}}|  
Reference|key=grumet:prb:2018|show={{{1}}}|  
bib=Manuel Grumet, Peitao Liu, Merzuk Kaltak, Jiří Klimeš, and Georg Kresse, Beyond the quasiparticle approximation: Fully self-consistent GW calculations, Phys. Rev. B '''98''', 155143 (2018).|  
bib=M. Grumet, P. Liu, M. Kaltak, J. Klimeš, and G. Kresse, Phys. Rev. B '''98''', 155143 (2018).|  
link=https://doi.org/10.1103/PhysRevB.98.155143
link=https://doi.org/10.1103/PhysRevB.98.155143
}}{{
Reference|key=grumet:thesis:2017|show={{{1}}}|
bib=M. Grumet, Thesis: Self-consistent GW calculations for solids(2017).|
link=https://utheses.univie.ac.at/detail/43403#
}}{{
}}{{
Reference|key=ramberger:jcp:2019|show={{{1}}}|  
Reference|key=ramberger:jcp:2019|show={{{1}}}|  
bib=B. Ramberger, Z. Surkuma, T. Schäfer, and G. Kresse, RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods, J. Chem. Phys. '''151''', 214106 (2019).|  
bib=B. Ramberger, Z. Surkuma, T. Schäfer, and G. Kresse, J. Chem. Phys. '''151''', 214106 (2019).|  
link=https://doi.org/10.1063/1.5128415
link=https://doi.org/10.1063/1.5128415
}}{{
}}{{
Reference|key=perdew:prl:2008|show={{{1}}}|  
Reference|key=perdew:prl:2008|show={{{1}}}|  
bib=J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. '''100''', 136406 (2008).|
bib=J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. '''100''', 136406 (2008).|
link=http://dx.doi.org/10.1103/PhysRevLett.100.136406
link=https://doi.org/10.1103/PhysRevLett.100.136406
}}{{
}}{{
Reference|key=libxc|show={{{1}}}|  
Reference|key=libxc|show={{{1}}}|  
bib=https://www.tddft.org/programs/libxc/|
bib=https://libxc.gitlab.io|
link=https://www.tddft.org/programs/libxc/
link=https://libxc.gitlab.io
}}{{
}}{{
Reference|key=libxc_list|show={{{1}}}|  
Reference|key=libxc_list|show={{{1}}}|  
bib=https://www.tddft.org/programs/libxc/functionals/|
bib=https://libxc.gitlab.io/functionals/|
link=https://www.tddft.org/programs/libxc/functionals/
link=https://libxc.gitlab.io/functionals/
}}{{
}}{{
Reference|key=hohenberg:pr:1964|show={{{1}}}|  
Reference|key=hohenberg:pr:1964|show={{{1}}}|  
Line 568: Line 569:
Reference|key=yang:prb:2016|show={{{1}}}|  
Reference|key=yang:prb:2016|show={{{1}}}|  
bib=Z.-h. Yang, H. Peng, J. Sun, and J. P. Perdew, Phys. Rev. B '''93''', 205205 (2016).|  
bib=Z.-h. Yang, H. Peng, J. Sun, and J. P. Perdew, Phys. Rev. B '''93''', 205205 (2016).|  
link=http://dx.doi.org/10.1103/PhysRevB.93.205205
link=https://doi.org/10.1103/PhysRevB.93.205205
}}{{
}}{{
Reference|key=dion:prl:2004|show={{{1}}}|  
Reference|key=dion:prl:2004|show={{{1}}}|  
Line 580: Line 581:
Reference|key=peng:prx:2016|show={{{1}}}|  
Reference|key=peng:prx:2016|show={{{1}}}|  
bib=H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun, Phys. Rev. X '''6''', 041005 (2016).|  
bib=H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun, Phys. Rev. X '''6''', 041005 (2016).|  
link=http://dx.doi.org/10.1103/PhysRevX.6.041005
link=https://doi.org/10.1103/PhysRevX.6.041005
}}{{
}}{{
Reference|key=klimes:jpcm:2010|show={{{1}}}|  
Reference|key=klimes:jpcm:2010|show={{{1}}}|  
bib=J. Klimes, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter '''22''', 022201 (2010).|  
bib=J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter '''22''', 022201 (2010).|  
link=http://dx.doi.org/10.1088/0953-8984/22/2/022201
link=https://doi.org/10.1088/0953-8984/22/2/022201
}}{{
}}{{
Reference|key=klimes:prb:2011|show={{{1}}}|  
Reference|key=klimes:prb:2011|show={{{1}}}|  
bib=J. Klimes, D. R. Bowler, and A. Michaelides, Phys. Rev. B '''83''', 195131 (2011).|  
bib=J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B '''83''', 195131 (2011).|  
link=http://dx.doi.org/10.1103/PhysRevB.83.195131
link=https://doi.org/10.1103/PhysRevB.83.195131
}}{{
}}{{
Reference|key=hamada:prb:2014|show={{{1}}}|  
Reference|key=hamada:prb:2014|show={{{1}}}|  
bib=I. Hamada, Phys. Rev. B '''89''', 121103(R) (2014).|  
bib=I. Hamada, Phys. Rev. B '''89''', 121103(R) (2014).|  
link=http://dx.doi.org/10.1103/PhysRevB.89.121103
link=https://doi.org/10.1103/PhysRevB.89.121103
}}{{
}}{{
Reference|key=stephens:jpc:1994|show={{{1}}}|  
Reference|key=stephens:jpc:1994|show={{{1}}}|  
Line 599: Line 600:
}}{{
}}{{
Reference|key=perdew:jcp:1996|show={{{1}}}|  
Reference|key=perdew:jcp:1996|show={{{1}}}|  
bib=J. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. '''105''', 9982 (1996).|  
bib=J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. '''105''', 9982 (1996).|  
link=http://dx.doi.org/10.1063/1.472933
link=https://doi.org/10.1063/1.472933
}}{{
}}{{
Reference|key=heyd:jcp:03|show={{{1}}}|  
Reference|key=heyd:jcp:03|show={{{1}}}|  
bib=J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. '''118''', 8207 (2003).|  
bib=J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. '''118''', 8207 (2003).|  
link=http://dx.doi.org/10.1063/1.1564060
link=https://doi.org/10.1063/1.1564060
}}{{
}}{{
Reference|key=heyd:jcp:04|show={{{1}}}|  
Reference|key=heyd:jcp:04|show={{{1}}}|  
bib=J. Heyd and G. E. Scuseria, J. Chem. Phys. '''121''', 1187 (2004).|  
bib=J. Heyd and G. E. Scuseria, J. Chem. Phys. '''121''', 1187 (2004).|  
link=http://dx.doi.org/10.1063/1.1760074
link=https://doi.org/10.1063/1.1760074
}}{{
}}{{
Reference|key=heyd:jcp:06|show={{{1}}}|  
Reference|key=heyd:jcp:06|show={{{1}}}|  
bib=J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. '''124''', 219906 (2006).|  
bib=J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. '''124''', 219906 (2006).|  
link=http://dx.doi.org/10.1063/1.2204597
link=https://doi.org/10.1063/1.2204597
}}{{
}}{{
Reference|key=krukau:jcp:06|show={{{1}}}|  
Reference|key=krukau:jcp:06|show={{{1}}}|  
bib=A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. '''125''', 224106 (2006).|  
bib=A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. '''125''', 224106 (2006).|  
link=http://dx.doi.org/10.1063/1.2404663
link=https://doi.org/10.1063/1.2404663
}}{{
}}{{
Reference|key=bylander:prb:90|show={{{1}}}|  
Reference|key=bylander:prb:90|show={{{1}}}|  
bib=D. M. Bylander and L. Kleinman, Phys. Rev. B '''41''', 7868 (1990).|  
bib=D. M. Bylander and L. Kleinman, Phys. Rev. B '''41''', 7868 (1990).|  
link=http://link.aps.org/doi/10.1103/PhysRevB.41.7868
link=https://doi.org/10.1103/PhysRevB.41.7868
}}{{
}}{{
Reference|key=seidl:prb:96|show={{{1}}}|  
Reference|key=seidl:prb:96|show={{{1}}}|  
bib=A. Seidl, A. Görling, P. Vogl, J.A. Majewski, and M. Levy, Phys. Rev. B '''53''', 3764 (1996).|  
bib=A. Seidl, A. Görling, P. Vogl, J.A. Majewski, and M. Levy, Phys. Rev. B '''53''', 3764 (1996).|  
link=http://link.aps.org/doi/10.1103/PhysRevB.53.3764
link=https://doi.org/10.1103/PhysRevB.53.3764
}}{{
}}{{
Reference|key=picozzi:prb:00|show={{{1}}}|  
Reference|key=picozzi:prb:00|show={{{1}}}|  
bib=S. Picozzi, A. Continenza, R. Asahi, W. Mannstadt, A.J. Freeman, W. Wolf, E. Wimmer, and C.B. Geller, Phys. Rev. B '''61''', 4677 (2000).|  
bib=S. Picozzi, A. Continenza, R. Asahi, W. Mannstadt, A.J. Freeman, W. Wolf, E. Wimmer, and C.B. Geller, Phys. Rev. B '''61''', 4677 (2000).|  
link=http://link.aps.org/doi/10.1103/PhysRevB.61.4677
link=https://doi.org/10.1103/PhysRevB.61.4677
}}{{
}}{{
Reference|key=paier:jcp:06|show={{{1}}}|  
Reference|key=paier:jcp:06|show={{{1}}}|  
bib=J. Paier, M. Marsman, K. Hummer, G. Kresse, I.C. Gerber, and J.G. Ángyán, J. Chem. Phys. '''124''', 154709 (2006).|  
bib=J. Paier, M. Marsman, K. Hummer, G. Kresse, I.C. Gerber, and J.G. Ángyán, J. Chem. Phys. '''124''', 154709 (2006).|  
link=http://dx.doi.org/10.1063/1.2187006
link=https://doi.org/10.1063/1.2187006
}}{{
}}{{
Reference|key=paier:jcp:07|show={{{1}}}|  
Reference|key=paier:jcp:07|show={{{1}}}|  
bib=J. Paier, M. Marsman, and G. Kresse, J. Chem. Phys. '''127''', 024103 (2007).|  
bib=J. Paier, M. Marsman, and G. Kresse, J. Chem. Phys. '''127''', 024103 (2007).|  
link=http://dx.doi.org/10.1063/1.2747249
link=https://doi.org/10.1063/1.2747249
}}{{
}}{{
Reference|key=juarez:prb:07|show={{{1}}}|  
Reference|key=juarez:prb:07|show={{{1}}}|  
bib=J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer, V. Bayer, and G. Kresse, Phys. Rev. B '''75''', 045121 (2007).|  
bib=J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer, V. Bayer, and G. Kresse, Phys. Rev. B '''75''', 045121 (2007).|  
link=http://link.aps.org/doi/10.1103/PhysRevB.75.045121
link=https://doi.org/10.1103/PhysRevB.75.045121
}}{{
}}{{
Reference|key=hummer:prb:07|show={{{1}}}|  
Reference|key=hummer:prb:07|show={{{1}}}|  
bib=Hummer, A. Grüneis, and G. Kresse, Phys. Rev. B '''75''', 195211 (2007).|  
bib=Hummer, A. Grüneis, and G. Kresse, Phys. Rev. B '''75''', 195211 (2007).|  
link=http://link.aps.org/doi/10.1103/PhysRevB.75.195211
link=https://doi.org/10.1103/PhysRevB.75.195211
}}{{
}}{{
Reference|key=stroppa:prb:07|show={{{1}}}|  
Reference|key=stroppa:prb:07|show={{{1}}}|  
bib=A. Stroppa, K. Termentzidis, J. Paier, G. Kresse, J. Hafner, Phys. Rev. B '''76''', 195440 (2007).|  
bib=A. Stroppa, K. Termentzidis, J. Paier, G. Kresse, and J. Hafner, Phys. Rev. B '''76''', 195440 (2007).|  
link=http://link.aps.org/doi/10.1103/PhysRevB.76.195440
link=https://doi.org/10.1103/PhysRevB.76.195440
}}{{
}}{{
Reference|key=stroppa:njp:08|show={{{1}}}|  
Reference|key=stroppa:njp:08|show={{{1}}}|  
bib=A. Stroppa and G. Kresse, New Journal of Physics '''10''', 063020 (2008).|  
bib=A. Stroppa and G. Kresse, New Journal of Physics '''10''', 063020 (2008).|  
link=http://dx.doi.org/10.1088/1367-2630/10/6/063020
link=https://doi.org/10.1088/1367-2630/10/6/063020
}}{{
}}{{
Reference|key=oba:prb:08|show={{{1}}}|  
Reference|key=oba:prb:08|show={{{1}}}|  
bib=F. Oba, A. Togo, I. Tanaka, J. Paier, and G. Kresse, Phys. Rev. B '''77''', 245202 (2008).|  
bib=F. Oba, A. Togo, I. Tanaka, J. Paier, and G. Kresse, Phys. Rev. B '''77''', 245202 (2008).|  
link=http://link.aps.org/doi/10.1103/PhysRevB.77.245202
link=https://doi.org/10.1103/PhysRevB.77.245202
}}{{
}}{{
Reference|key=paier:prb:08|show={{{1}}}|  
Reference|key=paier:prb:08|show={{{1}}}|  
bib=J. Paier, M. Marsman, G. Kresse, Phys. Rev. B '''78''', 121201(R) (2008).|  
bib=J. Paier, M. Marsman, and G. Kresse, Phys. Rev. B '''78''', 121201(R) (2008).|  
link=http://link.aps.org/doi/10.1103/PhysRevB.78.121201
link=https://doi.org/10.1103/PhysRevB.78.121201
}}{{
}}{{
Reference|key=wahl:prb:08|show={{{1}}}|  
Reference|key=wahl:prb:08|show={{{1}}}|  
bib=R. Wahl, D. Vogtenhuber, and G. Kresse, Phys. Rev. B '''78''', 104116 (2008).|  
bib=R. Wahl, D. Vogtenhuber, and G. Kresse, Phys. Rev. B '''78''', 104116 (2008).|  
link=http://link.aps.org/doi/10.1103/PhysRevB.78.104116
link=https://doi.org/10.1103/PhysRevB.78.104116
}}{{
}}{{
Reference|key=romanperez:prl:09|show={{{1}}}|  
Reference|key=romanperez:prl:09|show={{{1}}}|  
Line 680: Line 681:
Reference|key=laio:pnas:02|show={{{1}}}|  
Reference|key=laio:pnas:02|show={{{1}}}|  
bib=R. A. Laio and M. Parrinello, Proc. Natl. Acad, Sci. USA '''99''', 12562 (2002).|  
bib=R. A. Laio and M. Parrinello, Proc. Natl. Acad, Sci. USA '''99''', 12562 (2002).|  
link=http://dx.doi.org/10.1073/pnas.202427399
link=https://doi.org/10.1073/pnas.202427399
}}{{
}}{{
Reference|key=iannuzzi:prl:03|show={{{1}}}|  
Reference|key=iannuzzi:prl:03|show={{{1}}}|  
bib=M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. '''90''', 238302 (2003).|  
bib=M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. '''90''', 238302 (2003).|  
link=http://dx.doi.org/10.1103/PhysRevLett.90.238302
link=https://doi.org/10.1103/PhysRevLett.90.238302
}}{{
}}{{
Reference|key=ensing:jpc:05|show={{{1}}}|  
Reference|key=ensing:jpc:05|show={{{1}}}|  
bib=B. Ensing, A. Laio, M. Parrinello, and M. L. Klein, J. Phys. Chem. B '''109''', 6676 (2005).|  
bib=B. Ensing, A. Laio, M. Parrinello, and M. L. Klein, J. Phys. Chem. B '''109''', 6676 (2005).|  
link=http://dx.doi.org/10.1021/jp045571i
link=https://doi.org/10.1021/jp045571i
}}{{
}}{{
Reference|key=laio:jpc:05|show={{{1}}}|  
Reference|key=laio:jpc:05|show={{{1}}}|  
bib=A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli, and M. Parrinello, J. Phys. Chem. B 109, 6714 (2005).|  
bib=A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli, and M. Parrinello, J. Phys. Chem. B '''109''', 6714 (2005).|  
link=http://dx.doi.org/10.1021/jp045424k
link=https://doi.org/10.1021/jp045424k
}}{{
Reference|key=pedersen:prb:13|show={{{1}}}|
bib=U. R. Pedersen, F. Hummel, G. Kresse, G. Kahl, and C. Dellago, Phys. Rev. B '''88''', 094101 (2013).|
link=https://doi.org/10.1103/PhysRevB.88.094101
}}{{
Reference|key=albrecht:prl:98|show={{{1}}}|
bib=S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Phys. Rev. Lett. '''80''', 4510-4513 (1998).|
link=https://doi.org/10.1103/PhysRevLett.80.4510
}}{{
Reference|key=rohlfing:prl:98|show={{{1}}}|
bib=M. Rohlfing and S. G. Louie, Phys. Rev. Lett. '''81''', 2312-2315 (1998).|
link=https://doi.org/10.1103/PhysRevLett.81.2312
}}{{
Reference|key=sander:prb:15|show={{{1}}}|
bib=T. Sander, E. Maggio, and G. Kresse, ''Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization'', Phys. Rev. B '''92''', 045209 (2015).|
link=https://doi.org/10.1103/PhysRevB.92.045209
}}{{
Reference|key=vaugier:prb:86|show={{{1}}}|
bib=L. Vaugier, H. Jiang, and S. Biermann, Phys. Rev. B '''86''', 165105 (2012).|
link=https://doi.org/10.1103/PhysRevB.86.165105
}}{{
Reference|key=anisimov:prb:91|show={{{1}}}|
bib=V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B '''44''', 943 (1991).|
link=https://doi.org/10.1103/PhysRevB.44.943
}}{{
Reference|key=rohrbach:jcp:03|show={{{1}}}|
bib=A. Rohrbach, J. Hafner, and G. Kresse J. Phys.: Condens. Matter '''15''', 979 (2003).|
link=https://doi.org/10.1088/0953-8984/15/6/325
}}{{
Reference|key=Bengone:prb:00|show={{{1}}}|
bib=O. Bengone, M. Alouani, P. Blöchl, and J. Hugel, Phys. Rev. B '''62''', 16392 (2000).|
link=https://doi.org/10.1103/PhysRevB.62.16392
}}{{
Reference|key=liechtenstein:prb:95|show={{{1}}}|
bib=A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B '''52''', R5467 (1995).|
link=https://doi.org/10.1103/PhysRevB.52.R5467
}}{{
Reference|key=dudarev:prb:98|show={{{1}}}|
bib=S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B '''57''', 1505 (1998).|
link=https://doi.org/10.1103/PhysRevB.57.1505
}}{{
Reference|key=grimme:jcc:06|show={{{1}}}|
bib=S. Grimme, J. Comput. Chem. '''27''', 1787 (2006).|
link=https://doi.org/10.1002/jcc.20495
}}{{
Reference|key=bucko:jpca:10|show={{{1}}}|
bib=T. Bučko, J. Hafner, S. Lebègue, and J. G. Ángyán, J. Phys. Chem. A '''114''', 11814 (2010).|
link=https://doi.org/10.1021/jp106469x
}}{{
Reference|key=kerber:jcc:08|show={{{1}}}|
bib=T. Kerber and J. Sauer, J. Comput. Chem. '''29''', 2088 (2008).|
link=https://doi.org/10.1002/jcc.21069
}}{{
Reference|key=grimme:jcp:10|show={{{1}}}|
bib=S. Grimme, J. Antony, S. Ehrlich, and S. Krieg, J. Chem. Phys. '''132''', 154104 (2010).|
link=https://doi.org/10.1063/1.3382344
}}{{
Reference|key=grimme:jcc:11|show={{{1}}}|
bib=S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. '''32''', 1456 (2011).|
link=https://doi.org/10.1002/jcc.21759
}}{{
Reference|key=steinmann:jcp:11|show={{{1}}}|
bib=S. N. Steinmann and C. Corminboeuf, J. Chem. Phys. '''134''', 044117 (2011).|
link=https://doi.org/10.1063/1.3545985
}}{{
Reference|key=steinmann:jctc:11|show={{{1}}}|
bib=S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. '''7''', 3567 (2011).|
link=https://doi.org/10.1021/ct200602x
}}{{
Reference|key=becke:jcp:05|show={{{1}}}|
bib=A. D. Becke and E. R. Johnson, J. Chem. Phys. '''122''', 154104 (2005).|
link=https://doi.org/10.1063/1.2795701
}}{{
Reference|key=gautier:pccp:15|show={{{1}}}|
bib=S. Gautier, S. N. Steinmann, C. Michel, P. Fleurat-Lessard, and P. Sautet, Phys. Chem. Chem. Phys. '''17''', 28921 (2015).|
link=https://doi.org/10.1039/C5CP04534G
}}{{
Reference|key=bremond:jcp:14|show={{{1}}}|
bib=E. Bremond, N. Golubev, S. N. Steinmann, and C. Corminboeuf, J. Chem. Phys. '''140''', 18A516 (2014).|
link=https://doi.org/10.1063/1.4867195
}}{{
Reference|key=tkatchenko:prl:12|show={{{1}}}|
bib=A. Tkatchenko, R. A. DiStasio, Jr., R. Car, and M. Scheffler, Phys. Rev. Lett. '''108''', 236402 (2012).|
link=https://doi.org/10.1103/PhysRevLett.108.236402
}}{{
Reference|key=ambrosetti:jcp:14|show={{{1}}}|
bib=A. Ambrosetti, A. M. Reilly, and R. A. DiStasio Jr., J. Chem. Phys. '''140''', 018A508 (2014).|
link=https://doi.org/10.1063/1.4865104
}}{{
Reference|key=bucko:jpcm:16|show={{{1}}}|
bib=T. Bučko, S. Lebègue, T. Gould, and J. G. Ángyán, J. Phys.: Condens. Matter '''28''', 045201 (2016).|
link=https://doi.org/10.1088/0953-8984/28/4/045201
}}{{
Reference|key=tkatchenko:prl:09|show={{{1}}}|
bib=A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. '''102''', 073005 (2009).|
link=https://doi.org/10.1103/PhysRevLett.102.073005
}}{{
Reference|key=bucko:prb:13|show={{{1}}}|
bib=T. Bučko, S. Lebègue, J. Hafner, and J. G. Ángyán, Phys. Rev. B '''87''', 064110 (2013).|
link=https://doi.org/10.1103/PhysRevB.87.064110
}}{{
Reference|key=bucko:jctc:13|show={{{1}}}|
bib=T. Bučko, S. Lebègue, J. Hafner, and J. G. Ángyán, J. Chem. Theory Comput. '''9''', 4293 (2013)|
link=https://doi.org/10.1021/ct400694h
}}{{
Reference|key=bucko:jcp:14|show={{{1}}}|
bib=T. Bučko, S. Lebègue, J. G. Ángyán, and J. Hafner, J. Chem. Phys. '''141''', 034114 (2014).|
link=https://doi.org/10.1063/1.4890003
}}{{
Reference|key=bultinck:jcp:07|show={{{1}}}|
bib=P. Bultinck, C. Van Alsenoy, P. W. Ayers, and R. Carbó Dorca, J. Chem. Phys. '''126''', 144111 (2007).|
link=https://doi.org/10.1063/1.2715563
}}{{
Reference|key=thonhauser:prb:07|show={{{1}}}|
bib=T. Thonhauser, V. R. Cooper, L. Shen, A. Puzder, P. Hyldgaard, and D. C. Langreth, Phys. Rev. B '''76''', 125112 (2007).|
link=https://doi.org/10.1103/PhysRevB.76.125112
}}{{
Reference|key=hamada:prb:14|show={{{1}}}|
bib=I. Hamada, Phys. Rev. B '''89''', 121103 (2014).|
link=https://doi.org/10.1103/PhysRevB.89.121103
}}{{
Reference|key=tran:prm:19|show={{{1}}}|
bib=F. Tran, L. Kalantari, B. Traoré, X. Rocquefelte, and P. Blaha, Phys. Rev. Mater. '''3''', 0637602 (2019).|
link=https://doi.org/10.1103/PhysRevMaterials.3.063602
}}{{
Reference|key=stephens:jpc:94|show={{{1}}}|
bib=P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. '''98''', 11623 (1994).|
link=https://doi.org/10.1021/j100096a001
}}{{
Reference|key=becke:jcp:93|show={{{1}}}|
bib=A. D. Becke, J. Chem. Phys. '''98''', 5648 (1993).|
link=https://doi.org/10.1063/1.464913
}}{{
Reference|key=sasioglu:prb:83|show={{{1}}}|
bib= E. Sasioglu, C. Friedrich, and S. Blügel, Phys. Rev. B '''83''', 121101 (2011).|
link=https://doi.org/10.1103/PhysRevB.83.121101
}}{{
Reference|key=bilbao:kvec|show={{{1}}}|
bib=www.cryst.ehu.es/cryst/get_kvec.html (2022).|
link=https://www.cryst.ehu.es/cryst/get_kvec.html
}}{{
Reference|key=seekpath|show={{{1}}}|
bib=www.materialscloud.org/work/tools/seekpath (2022).|
link=https://www.materialscloud.org/work/tools/seekpath
}}{{
Reference|key=ernzerhof:jcp:99|show={{{1}}}|
bib=M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. '''110''', 5029 (1999).|
link=https://doi.org/10.1063/1.478401
}}{{
Reference|key=steinhardt:prb:83|show={{{1}}}|
bib=P. J. Steinhardt, D. R. Nelson, and M. Ronchetti, Phys. Rev. B '''28''', 784 (1983).|
link=https://doi.org/10.1103/PhysRevB.28.784
}}{{
Reference|key=schimka:jcp:11|show={{{1}}}|
bib=L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. '''134''', 024116 (2011).|
link=https://doi.org/10.1063/1.3524336
}}{{
Reference|key=bilc:prb:08|show={{{1}}}|
bib=D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Iniguez, and P. Ghosez, Phys. Rev. B '''77''', 165107 (2008).|
link=https://doi.org/10.1103/PhysRevB.77.165107
}}{{
Reference|key=koehler:prb:04|show={{{1}}}|
bib=L. Köhler and G. Kresse, Phys. Rev. B '''70''', 165405 (2004).|
link=https://doi.org/10.1103/PhysRevB.70.165405
}}{{
Reference|key=miyake:prb:80|show={{{1}}}|
bib=T. Miyake, F. Aryasetiawan, and M. Imada, Phys. Rev. B '''80''', 155134 (2009).|
link=https://doi.org/10.1103/PhysRevB.80.155134
}}{{
Reference|key=becke:pra:1989|show={{{1}}}|
bib=A. D. Becke and M. R. Roussel, Phys. Rev. A '''39''', 3761 (1989).|
link=https://doi.org/10.1103/PhysRevA.39.3761
}}{{
Reference|key=lizzit:prb:2001|show={{{1}}}|
bib=S. Lizzit, A. Baraldi, A. Groso, K. Reuter, M. V. Ganduglia-Pirovano, C. Stampfl, M. Scheffler, M. Stichler, C. Keller, W. Wurth, and D. Menzel, Phys. Rev. B '''63''', 205419 (2001).|
link=https://doi.org/10.1103/PhysRevB.63.205419
}}{{
Reference|key=armiento:prb:05|show={{{1}}}|
bib=R. Armiento and A. E. Mattsson, Phys. Rev. B '''72''', 085108 (2005).|
link=https://doi.org/10.1103/PhysRevB.72.085108
}}{{
Reference|key=mattson:jcp:08|show={{{1}}}|
bib=A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. '''128''', 084714 (2008).|
link=https://doi.org/10.1063/1.2835596
}}{{
Reference|key=mattson:prb:09|show={{{1}}}|
bib=A. E. Mattsson and R. Armiento, Phys. Rev. B '''79''', 155101 (2009).|
link=https://doi.org/10.1103/PhysRevB.79.155101
}}{{
Reference|key=hedin1971|show={{{1}}}|
bib=L. Hedin and B. I. Lundqvist, J. Phys. C '''4''', 2064 (1971).|
link=https://doi.org/10.1088/0022-3719/4/14/022
}}{{
Reference|key=ceperley1980|show={{{1}}}|
bib=D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. '''45''', 566 (1980).|
link=https://doi.org/10.1103/PhysRevLett.45.566
}}{{
Reference|key=perdewzunger1981|show={{{1}}}|
bib=J. P. Perdew and A. Zunger, Phys. Rev. B '''23''', 5048 (1981).|
link=https://doi.org/10.1103/PhysRevB.23.5048
}}{{
Reference|key=hammer1999|show={{{1}}}|
bib=B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B '''59''', 7413 (1999).|
link=https://doi.org/10.1103/PhysRevB.59.7413
}}{{
Reference|key=vosko1980|show={{{1}}}|
bib=S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. '''58''', 1200 (1980).|
link=https://doi.org/10.1139/p80-159
}}{{
Reference|key=beef2012|show={{{1}}}|
bib=J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, Jens K. Nørskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B '''85''', 235149 (2012).|
link=https://doi.org/10.1103/PhysRevB.85.235149
}}{{
Reference|key=zhang1998|show={{{1}}}|
bib=Y. Zhang and W. Yang, Phys. Rev. Lett. '''80''', 890 (1998).|
link=https://doi.org/10.1103/PhysRevLett.80.890
}}{{
Reference|key=perdew1992|show={{{1}}}|
bib=J. P. Perdew and Y. Wang, Phys. Rev. B '''45''', 13244 (1992).|
link=https://doi.org/10.1103/PhysRevB.45.13244
}}{{
Reference|key=barth:jpc:1972|show={{{1}}}|
bib=U. V. Barth and L. Hedin, J. Phys. C '''5''', 1629 (1972).|
link=https://doi.org/10.1088/0022-3719/5/13/012
}}{{
Reference|key=chen2018nonempirical|show={{{1}}}|
bib=W. Chen, G. Miceli, G.M. Rignanese, and A. Pasquarello, ''Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators'', Phys. Rev. Mater. '''2''', 073803 (2018).|
link=https://doi.org/10.1103/PhysRevMaterials.2.073803
}}{{
Reference|key=cui2018doubly|show={{{1}}}|
bib=Z.H. Cui, Y.C. Wang, M.Y. Zhang, X. Xu, and H. Jiang, ''Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors'' J. Phys. Chem. Lett., '''9''', 2338-2345  (2018).|
link=https://doi.org/10.1021/acs.jpclett.8b00919
}}{{
Reference|key=liu2019assessing|show={{{1}}}|
bib=P. Liu, C. Franchini, M. Marsman, and G. Kresse, ''Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO'', J. Phys.: Condens. Matter '''32''', 015502 (2020).|
link=https://doi.org/10.1088/1361-648x/ab4150
}}{{
Reference|key=grueneis2014ionization|show={{{1}}}|
bib=A. Grüneis, G. Kresse, Y. Hinuma, and F. Oba, Phys. Rev. Lett. '''112''', 096401 (2014).|
link=https://doi.org/10.1103/PhysRevLett.112.096401
}}{{
Reference|key=aryasetiawan:prb70|show={{{1}}}|
bib=F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, and A. I. Lichtenstein, Phys. Rev. B '''70''', 195104 (2004).|
link=https://doi.org/10.1103/PhysRevB.70.195104
}}{{
Reference|key=kaltak:thesis2015|show={{{1}}}|
bib=M. Kaltak, Thesis: Merging GW with DMFT (2015).|
link=https://utheses.univie.ac.at/detail/33771#
}}{{
Reference|key=Wigner:tfs:1938|show={{{1}}}|
bib=E. Wigner, Trans. Faraday Soc. '''34''', 678 (1938).|
link=http://doi.org/10.1039/TF9383400678
}}{{
Reference|key=pines:ssp:1955|show={{{1}}}|
bib=D. Pines, in Solid State Physics, edited by F. Seitz and D. Turnbull (Academic, New York, 1955), Vol. I, p. 367.|
link=https://doi.org/10.1016/S0081-1947(08)60681-5
}}{{
Reference|key=perdew:prb:1991|show={{{1}}}|
bib=J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B '''46''', 6671 (1992).|
link=https://doi.org/10.1103/PhysRevB.46.6671
}}{{
Reference|key=dirac:mpcps:1930|show={{{1}}}|
bib=P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. '''26''', 376 (1930).|
link=https://doi.org/10.1017/S0305004100016108
}}{{
Reference|key=berland:prb:2014|show={{{1}}}|
bib=K. Berland and P. Hyldgaard, Phys. Rev. B '''89''', 035412 (2014).|
link=https://doi.org/10.1103/PhysRevB.89.035412
}}{{
Reference|key=berland:rpp:2015|show={{{1}}}|
bib=K. Berland, V. R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, and B. I. Lundqvist, Rep. Prog. Phys. '''78''', 066501 (2015).|
link=https://doi.org/10.1088/0034-4885/78/6/066501
}}{{
Reference|key=Ylvisaker:prb:2009|show={{{1}}}|
bib=E. R. Ylvisaker and W. E. Pickett, Phys. Rev. B '''79''', 035103 (2009).|
link=https://doi.org/10.1103/PhysRevB.79.035103
}}{{
Reference|key=Himmetoglu:ijqc:2014|show={{{1}}}|
bib=B. Himmetoglu, A. Floris, S. de Gironcoli, and M. Cococcioni, Int. J. Quantum Chem. '''114'''. 14 (2014).|
link=https://doi.org/10.1002/qua.24521
}}{{
Reference|key=vaugier:prb:2012|show={{{1}}}|
bib=L. Vaugier, H. Jiang, and S. Biermann, Phys. Rev. B '''86''', 165105 (2012).|
link=https://doi.org/10.1103/PhysRevB.86.165105
}}{{
Reference|key=carrier:prb:2007|show={{{1}}}|
bib=P. Carrier, S. Rohra, and A. Görling, Phys. Rev. B '''75''', 205126 (2007).|
link=https://doi.org/10.1103/PhysRevB.86.165105
}}{{
Reference|key=wu:prb:2005|show={{{1}}}|
bib=X. Wu, D. Vanderbilt, and D. R. Hamann, Phys. Rev. B '''72''', 035105 (2005).||
link=https://doi.org/10.1103/PhysRevB.72.035105
}}{{
Reference|key=lepage:prb:2002|show={{{1}}}|
bib=Y. Le Page and P. Saxe, Phys. Rev. B '''65''', 104104 (2002).||
link=http://doi.org/10.1103/PhysRevB.65.104104
}}{{
Reference|key=gonze:prb:1997|show={{{1}}}|
bib=X. Gonze and C. Lee, ''Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory'', Phys. Rev. B '''55''', 10355 (1997).||
link=http://doi.org/10.1103/PhysRevB.55.10355
}}{{
Reference|key=phonopy|show={{{1}}}|
bib=http://phonopy.github.io/phonopy/index.html (2022).|
link=http://phonopy.github.io/phonopy/index.html
}}{{
Reference|key=phonopy_dfpt|show={{{1}}}|
bib=http://phonopy.github.io/phonopy/vasp-dfpt.html (2022).|
link=http://phonopy.github.io/phonopy/vasp-dfpt.html
}}{{
Reference|key=spglib|show={{{1}}}|
bib=https://spglib.github.io/spglib/ (2022).|
link=https://spglib.github.io/spglib/
}}{{
Reference|key=pymatgen|show={{{1}}}|
bib=https://pymatgen.org/ (2022).|
link=https://pymatgen.org/
}}{{
Reference|key=kim:jpcl:2012|show={{{1}}}|
bib=H. Kim, J.-M. Choi, and W. A. Goddard, III, J. Phys. Chem. Lett. '''3''', 360 (2012).|
link=https://doi.org/10.1021/jz2016395
}}{{
Reference|key=sabatini:prb:2013|show={{{1}}}|
bib=R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B '''87''', 041108(R) (2013).|
link=http://doi.org/10.1103/PhysRevB.87.041108
}}{{
Reference|key=kaplan:prm:2022|show={{{1}}}|
bib=A. D. Kaplan and J. P. Perdew, Phys. Rev. Mater. '''6''', 083803 (2022).|
link=https://doi.org/10.1103/PhysRevMaterials.6.083803
}}{{
Reference|key=thonhauser:prl:2015|show={{{1}}}|
bib=T. Thonhauser, S. Zuluaga, C. A. Arter, K. Berland, E. Schröder, and P. Hyldgaard, Phys. Rev. Lett. '''115''', 136402 (2015).|
link=http://doi.org/10.1103/PhysRevLett.115.136402
}}{{
Reference|key=mejia-rodriguez:pra:2017|show={{{1}}}|
bib=D. Mejía-Rodríguez and S. B. Trickey, ''Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals'', Phys. Rev. A '''91''', 052512 (2017).|
link=https://doi.org/10.1103/PhysRevA.96.052512
}}{{
Reference|key=mejia-rodriguez:prb:2020|show={{{1}}}|
bib=D. Mejía-Rodríguez and S. B. Trickey, ''Meta-GGA performance in solids at almost GGA cost'', Phys. Rev. B '''102''', 121109(R) (2020).|
link=https://doi.org/10.1103/PhysRevB.102.121109
}}{{
Reference|key=mejia-rodriguez:prb:2018|show={{{1}}}|
bib=D. Mejia-Rodriguez and S. B. Trickey, ''Deorbitalized meta-GGA exchange-correlation functionals in solids'', Phys. Rev. B '''98''', 115161 (2018).|
link=https://doi.org/10.1103/PhysRevB.98.115161
}}{{
Reference|key=rauch:jctc:2020|show={{{1}}}|
bib=T. Rauch, M. A. L. Marques, and S. Botti, ''Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials'', J. Chem. Theory Comput. '''16''', 2654 (2020).|
link=https://doi.org/10.1021/acs.jctc.9b01147
}}{{
Reference|key=rauch:prb:2020|show={{{1}}}|
bib=T. Rauch, M. A. L. Marques, and S. Botti, ''Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential'', Phys. Rev. B '''101''', 245163 (2020).|
link=https://doi.org/10.1103/PhysRevB.101.245163
}}{{
Reference|key=koller:prb:2012|show={{{1}}}|
bib=D. Koller, F. Tran, and P. Blaha, ''Improving the modified Becke-Johnson exchange potential'', Phys. Rev. B '''85''', 155109 (2012).|
link=http://doi.org/10.1103/PhysRevB.85.155109
}}{{
Reference|key=ning:prb:2022|show={{{1}}}|
bib=J. Ning, M. Kothakonda, J. W. Furness, A. D. Kaplan, S. Ehlert, J. G. Brandenburg, J. P. Perdew, and J. Sun, ''Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r<math>^2</math>SCAN+rVV⁢10'', Phys. Rev. B '''106''', 075422 (2022).|
link=https://doi.org/10.1103/PhysRevB.106.075422
}}{{
Reference|key=unzog:prb:2022|show={{{1}}}|
bib=M. Unzog, A. Tal, G. Kresse, Phys. Rev. B '''106''', 155133 (2022).|
link=http://doi.org/10.1103/PhysRevB.106.155133
}}{{
Reference|key=torrie:jcp:1977|show={{{1}}}|
bib=G. M. Torrie and J. P. Valleau, J. Comp. Phys. '''23''', 187 (1977).|
link=http://doi.org/10.1016/0021-9991(77)90121-8
}}{{
Reference|key=frenkel:ap-book:2002|show={{{1}}}|
bib=D. Frenkel and B. Smit, ''Understanding molecular simulations: from algorithms to applications'', Academic Press: San Diego, 2002.|
link=http://doi.org/10.1016/0021-9991(77)90121-8
}}{{
Reference|key= martyna:jcp:92|show={{{1}}}|
bib=J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. '''97''', 2635 (1992).|
link=https://doi.org/10.1063/1.463940
}}{{
Reference|key= klimes:jcp:143|show={{{1}}}|
bib=J. Klimeš, M. Kaltak, and G. Kresse, J. Chem. Phys. '''143''', 102816 (2015).|
link=https://doi.org/10.1063/1.4929346
}}{{
Reference|key= ren:prb:88|show={{{1}}}|
bib=X. Ren, P. Rinke, G. E. Scuseria, and M. Scheffler, Phys. Rev. B '''88''', 035120 (2013).|
link=http://doi.org/10.1103/PhysRevB.88.035120
}}{{
Reference|key=huebsch:prx:11|show={{{1}}}|
bib=Huebsch, M-T and Nomoto, T and Suzuki, M-T and Arita, R,''Benchmark for ab initio prediction of magnetic structures based on cluster-multipole theory'', Phys. Rev. X '''11''', 011031 (2021).|
link=http://doi.org/10.1103/PhysRevX.11.011031
}}{{
Reference|key=hobbs:prb:00|show={{{1}}}|
bib=Hobbs, D., G. Kresse, and J. Hafner, ''Fully unconstrained noncollinear magnetism within the projector augmented-wave method.'', Phys. Rev. B '''62''', 11556 (2000).|
link=http://doi.org/10.1103/PhysRevB.62.11556
}}{{
Reference|key=ma:prb:15|show={{{1}}}|
bib=P.-W. Ma and S. L. Dudarev, ''Constrained density functional for noncollinear magnetism'', Phys. Rev. B '''91''', 054420 (2015).|
link=http://doi.org/10.1103/PhysRevB.91.054420
}}{{
Reference|key=hellmann:JChemPhys:1935|show={{{1}}}|
bib=Hellmann, H., ''A New Approximation Method in the Problem of Many Electrons'', J. Chem. Phys. '''3''', 61 (1935).|
link=https://doi.org/10.1063/1.1749559
}}{{
Reference|key=andersen:prb:1975|show={{{1}}}|
bib=O. Krogh Andersen, ''Linear methods in band theory'', Phys. Rev. B '''12'''(8), 3060-3083 (1975).|
link=https://link.aps.org/doi/10.1103/PhysRevB.12.3060
}}{{
Reference|key=hamann:prl:1979|show={{{1}}}|
bib=Hamann, D. Schlüter,  M. and Chiang, C., ''Norm-Conserving Pseudopotentials'', Phys. Rev. Lett. '''43''', 1494-1497 (1979).|
link=https://doi.org/10.1103/PhysRevLett.43.1494
}}{{
Reference|key=vanderbilt:prb:1990|show={{{1}}}|
bib=David Vanderbilt, ''Soft self-consistent pseudopotentials in a generalized eigenvalue formalism'', Phys. Rev. B '''41'''(11), 7892-7895 (1990).|
link=https://link.aps.org/doi/10.1103/PhysRevB.41.7892
}}{{
Reference|key=pickett:CompPhysRep:1989|show={{{1}}}|
bib=Pickett, Warren E., ''Pseudopotential methods in condensed matter applications'', Comput. Phys. Rep. '''9''', 115-197 (1989).|
link=https://doi.org/10.1016/0167-7977(89)90002-6
}}{{
Reference|key=troullier:prb:1991|show={{{1}}}|
bib= N. Troullier and José Luís Martins, ''Efficient pseudopotentials for plane-wave calculations'', Phys. Rev. B '''43'''(3), 1993-2006 (1991).|
link=https://link.aps.org/doi/10.1103/PhysRevB.43.1993
}}{{
Reference|key=rappe:prb:1990|show={{{1}}}|
bib= Andrew M. Rappe, Karin M. Rabe, Efthimios Kaxiras, and J. D. Joannopoulos, ''Optimized pseudopotentials'', Phys. Rev. B '''41'''(2), 1227-1230 (1990).|
link=https://link.aps.org/doi/10.1103/PhysRevB.41.1227
}}{{
Reference|key=cao:wires:2011|show={{{1}}}|
bib=Cao, Xiaoyan and Dolg, Michael , ''Pseudopotentials and modelpotentials'', WIREs Comput. Mol. Sci. '''1''', 1759-0876 (2011).|
link=https://doi.org/10.1002/wcms.28
}}{{
Reference|key=lejaeghere:Science:16|show={{{1}}}|
bib=Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E. K. U. Gross, Andris Gulans, François Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iuşan, Dominik B. Jochym, François Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Küçükbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I. J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang, and Stefaan Cottenier , ''Reproducibility in density functional theory calculations of solids'', Science '''351''', 6280 (2016).|
link=https://doi.org/10.1126/science.aad3000
}}{{
Reference|key=bosoni:natphysrev:2023|show={{{1}}}|
bib=Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, Jens Bröder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi, ''How to verify the precision of density-functional-theory implementations via reproducible and universal workflows'', Nat Rev Phys 6, 45–58 (2024).|
link=https://doi.org/10.1038/s42254-023-00655-3
}}{{
Reference|key=caldeweyher:jcp:2019|show={{{1}}}|
bib=E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme, J. Chem. Phys. '''150''', 154122 (2019).|
link=https://doi.org/10.1063/1.5090222
}}{{
Reference|key=gould:jctc:2016_a|show={{{1}}}|
bib=T. Gould and T. Bučko, ''C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table'', J. Chem. Theory Comput. '''12''', 3603 (2016).|
link=https://doi.org/10.1021/acs.jctc.6b00361
}}{{
Reference|key=gould:jctc:2016_b|show={{{1}}}|
bib=T. Gould, S. Lebègue, J. G. Ángyán, and T. Bučko, ''A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations'', J. Chem. Theory Comput. '''12''', 5920 (2016).|
link=https://doi.org/10.1021/acs.jctc.6b00925
}}{{
Reference|key=hirshfeld:tca:1977|show={{{1}}}|
bib=F. Hirshfeld, ''Bonded-atom fragments for describing molecular charge densities'', Theor. Chim. Acta '''44''', 129 (1977).|
link=https://doi.org/10.1007/BF00549096
}}{{
Reference|key=hdf5format:web|show={{{1}}}|
bib= https://www.hdfgroup.org/solutions/hdf5/ (2023).|
link=https://www.hdfgroup.org/solutions/hdf5/
}}{{
Reference|key=hdf5tools:web|show={{{1}}}|
bib= https://portal.hdfgroup.org/display/hdf5/hdf5+command-line+tools (2023).|
link=https://portal.hdfgroup.org/display/hdf5/hdf5+command-line+tools
}}{{
Reference|key=gerber:cpl:2005|show={{{1}}}|
bib=I. C. Gerber and J. G. Ángyán, ''Hybrid functional with separated range'', Chem. Phys. Lett. '''415''', 100 (2005).|
link=http://doi.org/10.1016/j.cplett.2005.08.060
}}{{
Reference|key=gerber:jcp:2007|show={{{1}}}|
bib=I. C. Gerber, J. G. Ángyán, M. Marsman, and G. Kresse, ''Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids'', J. Chem. Phys. '''127''', 054101 (2007).|
link=http://doi.org/10.1063/1.2759209
}}{{
Reference|key=iikura:jcp:2001|show={{{1}}}|
bib=H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, ''A long-range correction scheme for generalized-gradient-approximation exchange functionals'', J. Chem. Phys. '''115''', 3540 (2001).|
link=http://doi.org/10.1063/1.1383587
}}{{
Reference|key=kaestner:jcp:2005|show={{{1}}}|
bib=J. Kästner, and W. Thiel, ''Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”'', J. Chem. Phys. '''123''', 144104 (2005).|
link=https://doi.org/10.1063/1.2052648
}}{{
Reference|key=schafer:jcp:2021|show={{{1}}}|
bib=T. Schäfer, A. Gallo, A. Irmler, F. Hummel, and A. Grüneis, ''Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride'', J. Chem. Phys. '''155''', 244103 (2021).|
link=https://doi.org/10.1063/5.0074936
}}{{
Reference|key=knizia:jctp:2013|show={{{1}}}|
bib=G. Knizia, ''Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts'', J. Chem. Theory Comput. 9, 4834 (2013).|
link=https://doi.org/10.1021/ct400687b
}}{{
Reference|key=pipek:jcp:1989|show={{{1}}}|
bib=J. Pipek and P. G. Mezey, ''A Fast Intrinsic Localization Procedure Applicable for Ab Initio and Semiempirical Linear Combination of Atomic Orbital Wave Functions'', J. Chem. Phys. '''90''', 4916 (1989).|
link=https://doi.org/10.1063/1.456588
}}{{
Reference|key=freysoldt:prb:2009|show={{{1}}}|
bib=C. Freysoldt, S. Beck, and J. Neugebauer, ''Direct minimization technique for metals in density functional theory'', Phys. Rev. B '''79''', 241103R (2009).|
link=https://doi.org/10.1103/PhysRevB.79.241103
}}{{
Reference|key=king-smith:prb:1991|show={{{1}}}|
bib=R. D. King-Smith, M. C. Payne, and J. S. Lin, ''Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations'', Phys. Rev. B '''44''', 13063 (1991).|
link=https://doi.org/10.1103/PhysRevB.44.13063
}}{{
Reference|key=kerker:prb:1981|show={{{1}}}|
bib=G. P. Kerker, ''Efficient iteration scheme for self-consistent pseudopotential calculations'', Phys. Rev. B '''23''', 3082 (1981).|
link=https://doi.org/10.1103/PhysRevB.23.3082
}}{{
Reference|key=mills:surf-sci:1995|show={{{1}}}|
bib=G. Mills, H. Jonsson and G. K. Schenter, ''Reversible work transition state theory: application to dissociative adsorption of hydrogen'', Surf. Sci., '''324''', 305 (1995).|
link=http://doi.org/10.1016/0039-6028(94)00731-4
}}{{
Reference|key=jonsson:book:1998|show={{{1}}}|
bib=H. Jonsson, G. Mills and K. W. Jacobsen, ''Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions'', in ''Classical and Quantum Dynamics in Condensed Phase Simulations'', ed. B. J. Berne, G. Ciccotti and D. F. Coker (World Scientific, 1998).|
link=https://doi.org/10.1142/9789812839664_0016
}}{{
Reference|key=kubo:jpsj:1957|show={{{1}}}|
bib=R. Kubo, ''Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems'', J. Phys. Soc. Jpn. '''12''', 570 (1957).|
link=https://doi.org/10.1143/JPSJ.12.570
}}{{
Reference|key=sander:jcp:2017|show={{{1}}}|
bib=T. Sander, G. Kresse, ''Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach'' , J. Chem. Phys. ''146'', 064110 (2017)|
link=http://doi.org/10.1063/1.4975193
}}{{
Reference|key=sangalli:prb:2017|show={{{1}}}|
bib=Davide Sangalli, J. A. Berger, Claudio Attaccalite, Myrta Grüning, and Pina Romaniello, ''Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies'' , Phys. Rev. B '''95''', 155203 (2017)|
link=https://doi.org/10.1103/PhysRevB.95.155203
}}{{
Reference|key=hratchian:jpc:2002|show={{{1}}}|
bib=H. P. Hratchian and H. B. Schlegel, ''Following Reaction Pathways Using a Damped Classical Trajectory Algorithm'', J. Phys. Chem. A '''106''', 165 (2002).|
link=https://doi.org/10.1021/jp012125b
}}{{
Reference|key=henkelman:jpc:1999|show={{{1}}}|
bib=G. Henkelman and H. Jónsson, ''A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives'', J. Chem. Phys. '''111''', 7010–7022 (1999).|
link=https://doi.org/10.1063/1.480097
}}{{
Reference|key=heyden:jpc:2005|show={{{1}}}|
bib=A. Heyden, A. T. Bell, and F. J. Keil, ''Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method'', J. Chem. Phys. '''123''', 224101 (2005).|
link=https://doi.org/10.1063/1.2104507
}}{{
Reference|key=mueller-plathe:jcp:1997|show={{{1}}}|
bib=F. Müller-Plathe, ''A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity'', J. Chem. Phys. '''106''', 6082 (1997).|
link=https://doi.org/10.1063/1.473271
}}{{
Reference|key=csanyi:npj:2022|show={{{1}}}|
bib=J. P. Darby, J. R. Kermode, and G. Csanyi, ''Compressing local atomic neighbourhood descriptors'', New Phys. J. '''8''', 166 (2022).|
link=https://doi.org/10.1038/s41524-022-00847-y
}}{{
Reference|key=becke:pra:1988|show={{{1}}}|
bib=A. D. Becke, ''Density-functional exchange-energy approximation with correct asymptotic behavior'', Phys. Rev. A '''38''', 3098 (1988).|
link=https://doi.org/10.1103/PhysRevA.38.3098
}}{{
Reference|key=lee:prb:1988|show={{{1}}}|
bib=C. Lee, W. Yang, and R. G. Parr, ''Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density'', Phys. Rev. B '''37''', 785 (1988).|
link=https://doi.org/10.1103/PhysRevB.37.785
}}{{
Reference|key=chakraborty:jctc:2020|show={{{1}}}|
bib=D. Chakraborty, K. Berland, and T. Thonhauser, ''Next-Generation Nonlocal van der Waals Density Functional'', J. Chem. Theory Comput. '''16''', 5893 (2020).|
link=https://doi.org/10.1021/acs.jctc.0c00471
}}{{
Reference|key=francisco_a:jcp:2023|show={{{1}}}|
bib=H. Francisco, A. C. cancio, and S. B. Trickey, ''Reworking the Tao–Mo exchange-correlation functional. I. Reconsideration and simplification'', J. Chem. Phys. '''159''', 214102 (2023).|
link=https://doi.org/10.1063/5.0167868
}}{{
Reference|key=francisco_b:jcp:2023|show={{{1}}}|
bib=H. Francisco, A. C. cancio, and S. B. Trickey, ''Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization'', J. Chem. Phys. '''159''', 214103 (2023).|
link=https://doi.org/10.1063/5.0167873
}}{{
Reference|key=hermann:jcp:2023|show={{{1}}}|
bib=J. Hermann, M. Stöhr, S. Góger, S. Chaudhuri, B. Aradi, R. J. Maurer, and A. Tkatchenko, ''libMBD: A general-purpose package for scalable quantum many-body dispersion calculations'', J. Chem. Phys. '''159''', 174802 (2023).|
link=https://doi.org/10.1063/5.0170972
}}{{
Reference|key=libmbd_1|show={{{1}}}|
bib=https://libmbd.github.io/|
link=https://libmbd.github.io/
}}{{
Reference|key=libmbd_2|show={{{1}}}|
bib=https://github.com/libmbd/libmbd|
link=https://github.com/libmbd/libmbd
}}{{
Reference|key=libmbd_input|show={{{1}}}|
bib=https://libmbd.github.io/type/mbd_input_t.html|
link=https://libmbd.github.io/type/mbd_input_t.html
}}{{
Reference|key=tal:prr:2020|show={{{1}}}|
bib=A. Tal, P. Liu, G. Kresse, A. Pasquarello, ''Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals'', Phys. Rev. Research ''2'', 032019 (2020)|
link=http://doi.org/10.1103/PhysRevResearch.2.032019
}}{{
Reference|key=ruiz:prb:2016|show={{{1}}}|
bib=V. G. Ruiz, W. Liu, and A. Tkatchenko, ''Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces'', Phys. Rev. B ''93'', 035118 (2016)|
link=https://doi.org/10.1103/PhysRevB.93.035118
}}{{
Reference|key=schmidt:prb:2003|show={{{1}}}|
bib=W. G. Schmidt, S. Glutsch, P. H. Hahn, and F. Bechstedt, ''Efficient O(N2) method to solve the Bethe-Salpeter equation'', Phys. Rev. B '''67''', 085307 (2003)|
link=https://doi.org/10.1103/PhysRevB.67.08530
}}{{
Reference|key=hermann:prl:2020|show={{{1}}}|
bib=J. Hermann and A. Tkatchenko, ''Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals'', Phys. Rev. Lett. '''124''', 146401 (2020).|
link=https://doi.org/10.1103/PhysRevLett.124.146401
}}{{
Reference|key=peng:prb:2017|show={{{1}}}|
bib=H. Peng and J. P. Perdew, ''Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials'', Phys. Rev. B '''95''', 081105(R) (2017).|
link=https://doi.org/10.1103/PhysRevB.95.081105
}}{{
Reference|key=liao:jcp:2016|show={{{1}}}|
bib=K. Liao and A. Grueneis, J. Chem. Phys. '''145''', 141102 (2016).|
link=https://doi.org/10.1063/1.4964307
}}{{
Reference|key=gelbenegger:thesis2018|show={{{1}}}|
bib=K. Gelbenegger, Thesis: Finite size corrections in the RPA (2018).|
link=https://utheses.univie.ac.at/detail/47275#
}}{{
Reference|key=vincenzo:prb:1995|show={{{1}}}|
bib=V. Fiorentini and A. Baldereschi, ''Dielectric scaling of the self-energy scissor operator in semiconductors and insulators'', Phys. Rev. B ''51'', 17196-17198 (1995)|
link=http://doi.org/10.1103/PhysRevB.51.17196
}}{{
Reference|key=kurth:ijqc:1999|show={{{1}}}|
bib=S. Kurth, J. P. Perdew, and P. Blaha, ''Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs'', Int. J. Quantum Chem. '''75''', 889 (1999).|
link=https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5%3C889::AID-QUA54%3E3.0.CO;2-8
}}{{
Reference|key=tao:prl:2003|show={{{1}}}|
bib=J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, ''Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids'', Phys. Rev. Lett. '''91''', 146401 (2003).|
link=https://doi.org/10.1103/PhysRevLett.91.146401
}}{{
Reference|key=perdew:prl:2009|show={{{1}}}|
bib=J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, ''Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry'', Phys. Rev. Lett. '''103''', 026403 (2009).|
link=http://doi.org/10.1103/PhysRevLett.103.026403
}}{{
Reference|key=feldbauer:prb:2015|show={{{1}}}|
bib=G. Feldbauer, M. Wolloch, P. O. Bedolla, P. Mohn, J. Redinger, and A. Vernes, ''Adhesion and material transfer between contacting Al and TiN surfaces from first principles'', Phys. Rev. B '''91''', 165413 (2015).|
link=https://link.aps.org/doi/10.1103/PhysRevB.91.165413
}}{{
Reference|key=caldeweyher:pccp:2020|show={{{1}}}|
bib=E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, ''Extension and evaluation of the D4 London-dispersion model for periodic systems'', Phys. Chem. Chem. Phys. '''22''', 8499 (2020).|
link=https://doi.org/10.1039/D0CP00502A
}}{{
Reference|key=pizzi:jpcm:2020|show={{{1}}}|
bib=G. Pizzi et al., ''Wannier90 as a community code: new features and applications'', J. Phys.: Condens. Matter '''32''', 165902 (2020).|
link=https://doi.org/10.1088/1361-648X/ab51ff
}}{{
Reference|key=mostofi:cpc:2014|show={{{1}}}|
bib=A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, ''An Updated Version of Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions'', Computer Physics Communications '''185''', 2309 (2014).|
link=https://doi.org/10.1016/j.cpc.2014.05.003
}}{{
Reference|key=payne:francis:1990|show={{{1}}}|
bib=G. P. Francis and  M. C. Payne, ''Finite basis set corrections to total energy pseudopotential calculations'', J. Condens. Matter Phys. '''2''', 4395 (1990).|
link=https://doi.org/10.1088/0953-8984/2/19/007
}}{{
Reference|key=murnaghan:web|show={{{1}}}|
bib= Murnaghan Equation of State, www.wikipedia.org (2024)|
link=https://en.wikipedia.org/wiki/Murnaghan_equation_of_state
}}{{
Reference|key=vasp:intro:lecture:web|show={{{1}}}|
bib= Introduction to ab-initio simulation in VASP | VASP Lecture, www.youtube.com (2024)|
link=https://youtu.be/Fv3F4LHGPuc?si=dJlZD9dTuxQz__R9
}}{{
Reference|key=gomesdacosta:nielsen:kunc:1986|show={{{1}}}|
bib=P. Gomes Dacosta, O. Nielsen, and K. Kunc, ''Stress theorem in the determination of static equilibrium by the density functional method'', J. Phys. C: Solid State Phys. '''19''', 3163 (1986).|
link=https://doi.org/10.1088/0953-8984/2/19/007
}}{{
Reference|key=ghosez:michenaud:gonze:1998|show={{{1}}}|
bib=Ph. Ghosez, J.-P. Michenaud, and X. Gonze, ''Dynamical atomic charges: The case of AB⁢O3 compounds'', Phys. Rev. B '''58''', 6224 (1998).|
link=https://doi.org/10.1103/PhysRevB.58.6224
}}{{
Reference|key=engel:prb:2020|show={{{1}}}|
bib=M. Engel, M. Marsman, C. Franchini, and G. Kresse, ''Electron-phonon interactions using the projector augmented-wave method and Wannier functions'', Phys. Rev. B '''101''', 184302 (2020).|
link=https://doi.org/10.1103/PhysRevB.101.184302
}}{{
Reference|key=engel:prb:2022|show={{{1}}}|
bib=M. Engel, H. Miranda, L. Chaput, A. Togo, C. Verdi, M. Marsman, and G. Kresse, ''Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method'', Phys. Rev. B '''106''', 094316 (2022).|
link=https://link.aps.org/doi/10.1103/PhysRevB.106.094316
}}{{
Reference|key=simpson:web|show={{{1}}}|
bib= Simpson's rule, www.wikipedia.org (2024)|
link=https://en.wikipedia.org/wiki/Simpson%27s_rule
}}{{
Reference|key=kuebler2000:book|show={{{1}}}|
bib=J. Kübler, ''Theory of itinerant electron magnetism'', Vol. 106. Oxford University Press (2000).|
link=https://books.google.at/books?id=voGKDgAAQBAJ&lpg=PP1&ots=4gJEMsQUYo&dq=itinerant%20electrons%20magnetism&lr&pg=PP1#v=onepage&q=itinerant%20electrons%20magnetism&f=false
}}{{ 
Reference|key=schueler:jpcm:30|show={{{1}}}| 
bib=M. Schüler, O. E. Peil, G. J. Kraberger, R. Pordzik, M. Marsman, G. Kresse, T. O. Wehling, and M. Aichhorn, Journal of Physics: Condensed Matter '''30''', 475901 (2018).| 
link=https://doi.org/10.1088/1361-648X/aae80a
}}{{ 
Reference|key=merkel:joss:7|show={{{1}}}| 
bib=M. E. Merkel, A. Carta, S. Beck and Alexander Hampel, Journal of Open Source Software '''7''', 77 (2022).| 
link=https://doi.org/10.21105/joss.04623
}}{{ 
Reference|key=parcollet:cpc:196|show={{{1}}}| 
bib=O. Parcollet, M. Ferrero, T. Ayral, H. Hafermann, I. Krivenko, L. Messio and P. Seth, Computer Physics Communications '''196''', 398 (2015).| 
link=http://dx.doi.org/10.1016/j.cpc.2015.04.023
}}{{ 
Reference|key=aichhorn:cpc:204|show={{{1}}}| 
bib=M. Aichhorn, L. Pourovskii, P. Seth, V. Vildosola, M. Zingl, O. E. Peil, X. Deng, J. Mravlje, G. J. Kraberger, C. Martins, M. Ferrero, O. Parcollet, Computer Physics Communications '''204''', 200 (2016).| 
link=https://doi.org/10.1016/j.cpc.2016.03.014
}}{{
Reference|key=tst:web|show={{{1}}}|
bib= Transition state theory, www.wikipedia.org (2024)|
link=https://en.wikipedia.org/wiki/Transition_state_theory
}}{{
Reference|key=triqsdfttoolstutorial:web|show={{{1}}}|
bib= triqs.github.io/dft_tools/latest/tutorials.html#vasp-interface-examples (2024).|
link=https://triqs.github.io/dft_tools/latest/tutorials.html#vasp-interface-examples
}}{{
Reference|key=soliddmfttutorial:web|show={{{1}}}|
bib= triqs.github.io/solid_dmft/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial (2024).|
link=https://triqs.github.io/solid_dmft/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.html
}}{{
Reference|key=hratchian:schlegel:2005|show={{{1}}}|
bib= H. Hratchian, H. Schlegel, Theory and Application of Computational Chemistry, Chapter 10 - Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces (2005), p. 195-249|
link=https://www.sciencedirect.com/science/article/abs/pii/B9780444517197500536
}}{{ 
Reference|key=ryckaertt:jcp:1977|show={{{1}}}| 
bib=J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. 23, 327 (1977).| 
link=http://dx.doi.org/10.1016/0021-9991(77)90098-5
}}{{
Reference|key=rozzi:prb:2006|show={{{1}}}| 
bib=C. A. Rozzi, D. Varsano, A. Marini, E. K. Gross, A. J. Rubio, Phys. Rev. B 73(20), 20511 (2006).| 
link=https://doi.org/10.1103/PhysRevB.73.205119
}}{{
Reference|key=sohier:prb:2017|show={{{1}}}| 
bib=T. Sohier, M. Calandra, and F. Mauri, Phys. Rev. B 96, 75448 (2017).| 
link=https://doi.org/10.1103/PhysRevB.96.075448
}}{{
Reference|key=vijay:arxiv:2024|show={{{1}}}| 
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse, Manuscript in preparation (2024).| 
link=https://doi.org
}}{{
Reference|key=ihm:jpcss:1979|show={{{1}}}| 
bib=J. Ihm, A. Zunger, M. L. Cohen, Journal of Physics C: Solid State Physics 12(21), 4409 (1979).| 
link=https://doi.org/10.1088/0022-3719/12/21/009
}}{{
Reference|key=ponce:jcp:2015|show={{{1}}}| 
bib=S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze, ''Temperature dependence of the electronic structure of semiconductors and insulators'', J. Chem. Phys. 143 (10), 102813 (2015).| 
link=https://doi.org/10.1063/1.4927081
}}{{
Reference|key=giustino:rmp:2017|show={{{1}}}| 
bib=F. Giustino, ''Electron-phonon interactions from first principles'', Rev. Mod. Phys. 89, 015003 (2017).| 
link=https://doi.org/10.1103/RevModPhys.89.015003
}}{{
Reference|key=tao:prl:2016|show={{{1}}}|
bib=J. Tao and Y. Mo, ''Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry'', Phys. Rev. Lett. '''117''', 073001 (2015).|
link=https://doi.org/10.1103/PhysRevLett.117.073001
}}{{
Reference|key=chaput:prb:2019|show={{{1}}}| 
bib=L. Chaput, A. Togo, and I. Tanaka, ''Finite-displacement computation of the electron-phonon interaction within the projector augmented-wave method'', Phys. Rev. B '''100''', 174304 (2019).|
link=https://doi.org/10.1103/PhysRevB.100.174304
}}{{
Reference|key=roussel:2023|show={{{1}}}| 
bib=M. Roussel, ''Foundations of Chemical Kinetics, Chapter 7 - Transition-state theory'', (2023), p. 195-249.|
link=https://doi.org/10.1088/978-0-7503-5321-2
}}{{
Reference|key=truhlar:csr:2017|show={{{1}}}| 
bib=J. Bao and D. Truhlar, ''Variational transition state theory: theoretical framework and recent developments'', Chem. Soc. Rev. '''46''', 7548 (2017).|
link=https://doi.org/10.1039/C7CS00602K
}}{{
Reference|key=truhlar:jpc:1996|show={{{1}}}| 
bib=D. Truhlar, B. Garrett, and S. Klippenstein, ''Current Status of Transition-State Theory'', J. Phys. Chem. '''100''', 12771 (1996).|
link=https://doi.org/10.1039/C7CS00602K
}}{{
Reference|key=henkelman:jcp:2012|show={{{1}}}| 
bib=D. Sheppard, P. Xiao, W. Chemelweski, D. Johnson, G. Henkelman, ''A generalized solid-state nudged elastic band method'', J. Chem. Phys. '''136''', 074103 (2012).|
link=https://doi.org/10.1063/1.3684549
}}{{
Reference|key=mcquarrie:2000|show={{{1}}}| 
bib=D. McQuarrie, ''Statistical Mechanics'', (2000).|
link=https://uscibooks.aip.org/books/statistical-mechanics/
}}{{
Reference|key=klein:2006|show={{{1}}}| 
bib=B. Ensing, M. De Vivo, Z. Liu, P. Moore, M. Klein, ''Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions'', Acc. Chem. Res. '''39''', 73 (2006)|
link=https://doi.org/10.1021/ar040198i
}}{{
Reference|key=tiwary:parrinello:2006|show={{{1}}}| 
bib=P. Tiwary, M. Parrinello, ''From Metadynamics to Dynamics'', Phys. Rev. Lett. '''111''', 230602 (2013).|
link=https://doi.org/10.1103/PhysRevLett.111.230602
}}{{
Reference|key=gesvandtnerova:rucco:bucko:2021|show={{{1}}}| 
bib=M. Gešvandtnerová, D. Rocca, T. Bučko, ''Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory'', J. Catal. '''396''', 166 (2021).|
link=https://doi.org/10.1016/j.jcat.2021.02.011
}}{{
Reference|key=lebeda:prl:2024|show={{{1}}}|
bib=T. Lebeda, T. Aschebrock, and S. Kümmel, ''Balancing the Contributions to the Gradient Expansion: Accurate Binding and Band Gaps with a Nonempirical Meta-GGA'', Phys. Rev. Lett. '''133''', 136402 (2024).|
link=https://doi.org/10.1103/PhysRevLett.133.136402
}}{{
Reference|key=aschebrock:prr:2019|show={{{1}}}|
bib=T. Aschebrock and S. Kümmel, ''Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation'', Phys. Rev. Res. '''1''', 033082 (2019)|
link=https://doi.org/10.1103/PhysRevResearch.1.033082
}}{{
Reference|key=cai:jpcc:2024|show={{{1}}}|
bib=Y. Cai, R. Michiels, F. De Luca, E. Neyts, X. Tu, A. Bogaerts, and N. Gerrits, J. Phys. Chem. C '''128''', 8611 (2024).|
link=https://doi.org/10.1021/acs.jpcc.4c01110
}}{{
Reference|key=smeets:jpca:2019|show={{{1}}}|
bib=E. W. S. Smeets, J. Voos, and G.-J. Kroes, J. Phys. Chem. A '''123''', 5395 (2019).|
link=http://doi.org/10.1021/acs.jpca.9b02914
}}{{
Reference|key=macdonald:jpc:1979|show={{{1}}}|
bib=A. H. MacDonald and S. H. Vosko, ''A relativistic density functional formalism'', J. Phys. C '''12''', 2977 (1979).|
link=https://.doi.org/10.1088/0022-3719/12/15/007
}}{{
Reference|key=sharma:jctc:2018|show={{{1}}}|
bib=Sharma, S., Gross, E. K. U., Sanna, A., and Dewhurst, J. K., ''Source-free exchange-correlation magnetic fields in density functional theory'', Journal of chemical theory and computation, '''14'''(3), 1247-1253 (2018).|
link=https://.doi.org/10.1021/acs.jctc.7b01049
}}
}}

Latest revision as of 13:46, 20 December 2024

This template is similar to how LaTeX manages citations, you have a key and then a text that is included. The template translates this to the mediawiki format. Usage {{cite|key}}.

Mind: Add new citations to the end of this list. Be wary of the whitespace here as it will be introduced to the other document when you include it via the template. A good test is that the preview page should be completely empty and not show any empty lines.
Retrieved from "https://www.vasp.at/wiki/index.php?title=Template:Cite&oldid=27816"