Template:Cite: Difference between revisions
No edit summary |
No edit summary |
||
(122 intermediate revisions by 14 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>. | |||
{{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.}} | |||
</noinclude>{{ | |||
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)| | ||
Line 25: | Line 22: | ||
bib=G. Kresse and 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=sun:prb:11|show={{{1}}}| | Reference|key=sun:prb:11|show={{{1}}}| | ||
Line 494: | Line 487: | ||
link=https://doi.org/10.1063/5.0002246 | link=https://doi.org/10.1063/5.0002246 | ||
}}{{ | }}{{ | ||
Reference|key= | Reference|key=damle:mms:2018|show={{{1}}}| | ||
bib=A. | 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 545: | Line 538: | ||
bib=M. Grumet, P. Liu, M. Kaltak, J. Klimeš, and G. Kresse, 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}}}| | ||
Line 555: | Line 552: | ||
}}{{ | }}{{ | ||
Reference|key=libxc|show={{{1}}}| | Reference|key=libxc|show={{{1}}}| | ||
bib=https:// | bib=https://libxc.gitlab.io| | ||
link=https:// | link=https://libxc.gitlab.io | ||
}}{{ | }}{{ | ||
Reference|key=libxc_list|show={{{1}}}| | Reference|key=libxc_list|show={{{1}}}| | ||
bib=https:// | bib=https://libxc.gitlab.io/functionals/| | ||
link=https:// | link=https://libxc.gitlab.io/functionals/ | ||
}}{{ | }}{{ | ||
Reference|key=hohenberg:pr:1964|show={{{1}}}| | Reference|key=hohenberg:pr:1964|show={{{1}}}| | ||
Line 711: | Line 708: | ||
}}{{ | }}{{ | ||
Reference|key=sander:prb:15|show={{{1}}}| | Reference|key=sander:prb:15|show={{{1}}}| | ||
bib=T. Sander, E. Maggio, and G. Kresse, Phys. Rev. B '''92''', 045209 (2015).| | 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 | link=https://doi.org/10.1103/PhysRevB.92.045209 | ||
}}{{ | }}{{ | ||
Line 817: | Line 814: | ||
bib=I. Hamada, Phys. Rev. B '''89''', 121103 (2014).| | bib=I. Hamada, Phys. Rev. B '''89''', 121103 (2014).| | ||
link=https://doi.org/10.1103/PhysRevB.89.121103 | link=https://doi.org/10.1103/PhysRevB.89.121103 | ||
}}{{ | }}{{ | ||
Reference|key=tran:prm:19|show={{{1}}}| | Reference|key=tran:prm:19|show={{{1}}}| | ||
Line 889: | Line 882: | ||
bib=A. E. Mattsson and R. Armiento, Phys. Rev. B '''79''', 155101 (2009).| | bib=A. E. Mattsson and R. Armiento, Phys. Rev. B '''79''', 155101 (2009).| | ||
link=https://doi.org/10.1103/PhysRevB.79.155101 | link=https://doi.org/10.1103/PhysRevB.79.155101 | ||
}}{{ | }}{{ | ||
Reference|key=hedin1971|show={{{1}}}| | Reference|key=hedin1971|show={{{1}}}| | ||
Line 931: | Line 920: | ||
}}{{ | }}{{ | ||
Reference|key=chen2018nonempirical|show={{{1}}}| | Reference|key=chen2018nonempirical|show={{{1}}}| | ||
bib=W. Chen, G. Miceli, G.M. Rignanese, and A. Pasquarello Phys. Rev. Mater. '''2''', 073803 (2018).| | 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 | link=https://doi.org/10.1103/PhysRevMaterials.2.073803 | ||
}}{{ | }}{{ | ||
Reference|key=cui2018doubly|show={{{1}}}| | Reference|key=cui2018doubly|show={{{1}}}| | ||
bib=Z.H. Cui, Y.C. Wang, M.Y. Zhang, X. Xu, and H. Jiang, | 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 | link=https://doi.org/10.1021/acs.jpclett.8b00919 | ||
}}{{ | }}{{ | ||
Reference|key=liu2019assessing|show={{{1}}}| | Reference|key=liu2019assessing|show={{{1}}}| | ||
bib=P. Liu, C. Franchini, M. Marsman, and G. Kresse, J. Phys.: Condens. Matter '''32''', 015502 (2020).| | 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 | link=https://doi.org/10.1088/1361-648x/ab4150 | ||
}}{{ | }}{{ | ||
Line 970: | Line 959: | ||
link=https://doi.org/10.1017/S0305004100016108 | link=https://doi.org/10.1017/S0305004100016108 | ||
}}{{ | }}{{ | ||
Reference|key=berland:prb: | Reference|key=berland:prb:2014|show={{{1}}}| | ||
bib=K. Berland and P. Hyldgaard, Phys. Rev. B '''89''', 035412 (2014).| | bib=K. Berland and P. Hyldgaard, Phys. Rev. B '''89''', 035412 (2014).| | ||
link=https://doi.org/10.1103/PhysRevB.89.035412 | link=https://doi.org/10.1103/PhysRevB.89.035412 | ||
Line 1,003: | Line 992: | ||
}}{{ | }}{{ | ||
Reference|key=gonze:prb:1997|show={{{1}}}| | Reference|key=gonze:prb:1997|show={{{1}}}| | ||
bib=X. Gonze and C. Lee, Phys. Rev. B '''55''', 10355 (1997).|| | 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 | link=http://doi.org/10.1103/PhysRevB.55.10355 | ||
}}{{ | }}{{ | ||
Line 1,039: | Line 1,028: | ||
}}{{ | }}{{ | ||
Reference|key=mejia-rodriguez:pra:2017|show={{{1}}}| | Reference|key=mejia-rodriguez:pra:2017|show={{{1}}}| | ||
bib=D. Mejía-Rodríguez and S. B. Trickey, Phys. Rev. A '''91''', 052512 (2017).| | 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 | link=https://doi.org/10.1103/PhysRevA.96.052512 | ||
}}{{ | }}{{ | ||
Reference|key=mejia-rodriguez:prb:2020|show={{{1}}}| | Reference|key=mejia-rodriguez:prb:2020|show={{{1}}}| | ||
bib=D. Mejía-Rodríguez and S. B. Trickey, Phys. Rev. B '''102''', 121109(R) (2020).| | 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 | link=https://doi.org/10.1103/PhysRevB.102.121109 | ||
}}{{ | }}{{ | ||
Reference|key=mejia-rodriguez:prb:2018|show={{{1}}}| | Reference|key=mejia-rodriguez:prb:2018|show={{{1}}}| | ||
bib=D. Mejia-Rodriguez and S. B. Trickey, Phys. Rev. B '''98''', 115161 (2018).| | 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 | link=https://doi.org/10.1103/PhysRevB.98.115161 | ||
}}{{ | }}{{ | ||
Reference|key=rauch:jctc:2020|show={{{1}}}| | Reference|key=rauch:jctc:2020|show={{{1}}}| | ||
bib=T. Rauch, M. A. L. Marques, and S. Botti, J. Chem. Theory Comput. '''16''', 2654 (2020).| | 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 | link=https://doi.org/10.1021/acs.jctc.9b01147 | ||
}}{{ | }}{{ | ||
Reference|key=rauch:prb:2020|show={{{1}}}| | Reference|key=rauch:prb:2020|show={{{1}}}| | ||
bib=T. Rauch, M. A. L. Marques, and S. Botti, Phys. Rev. B '''101''', 245163 (2020).| | 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 | link=https://doi.org/10.1103/PhysRevB.101.245163 | ||
}}{{ | }}{{ | ||
Reference|key=koller:prb:2012|show={{{1}}}| | Reference|key=koller:prb:2012|show={{{1}}}| | ||
bib=D. Koller, F. Tran, and P. Blaha, Phys. Rev. B '''85''', 155109 (2012).| | 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 | link=http://doi.org/10.1103/PhysRevB.85.155109 | ||
}}{{ | }}{{ | ||
Reference|key=ning:prb:2022|show={{{1}}}| | 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, Phys. Rev. B '''106''', 075422 (2022).| | 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+rVV10'', Phys. Rev. B '''106''', 075422 (2022).| | ||
link=https://doi.org/10.1103/PhysRevB.106.075422 | link=https://doi.org/10.1103/PhysRevB.106.075422 | ||
}}{{ | }}{{ | ||
Line 1,139: | Line 1,128: | ||
}}{{ | }}{{ | ||
Reference|key=bosoni:natphysrev:2023|show={{{1}}}| | 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'', | 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. | link=https://doi.org/10.1038/s42254-023-00655-3 | ||
}}{{ | }}{{ | ||
Reference|key=caldeweyher:jcp:2019|show={{{1}}}| | Reference|key=caldeweyher:jcp:2019|show={{{1}}}| | ||
Line 1,173: | Line 1,162: | ||
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).| | 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 | 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 ABO3 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. |