GGA: Difference between revisions

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|PE  || Perdew-Burke-Ernzerhof<ref name="perdew1996"/>
|PE  || Perdew-Burke-Ernzerhof<ref name="perdew1996"/>
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|RP  || revised Perdew-Burke-Ernzerhof
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|AM  || AM05<ref name="armiento:prb:05"/><ref name="mattson:jcp:08"/><ref name="mattson:prb:09"/>
|AM  || AM05<ref name="armiento:prb:05"/><ref name="mattson:jcp:08"/><ref name="mattson:prb:09"/>
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|WI  || Wigner<ref name="wigner1937"/>
|WI  || Wigner<ref name="wigner1937"/>
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|RP  || RPBE with Pade Approximation<ref name="hammer1999"/>
|RP  || revised Perdew-Burke-Ernzerhof (RPBE)<ref name="hammer1999"/> with Pade Approximation
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|VW  || Vosko-Wilk-Nusair<ref name="vokso1980"/> (VWN)
|VW  || Vosko-Wilk-Nusair<ref name="vokso1980"/> (VWN)

Revision as of 08:56, 10 February 2017

GGA = 91 | PE | RP | PS | AM
Default: GGA = type of exchange-correlation in accordance with the POTCAR file 

Description: GGA specifies the type of generalized-gradient-approximation one wishes to use.

This tag was added to perform GGA calculation with pseudopotentials generated with conventional LDA reference configurations.

Possible options are:

GGA Description
91 Perdew - Wang 91[1]
PE Perdew-Burke-Ernzerhof[2]
AM AM05[3][4][5]
HL Hendin-Lundqvist[6]
CA Ceperley-Alder[7]
PZ Ceperley-Alder, parametrization of Perdew-Zunger[8]
WI Wigner[9]
RP revised Perdew-Burke-Ernzerhof (RPBE)[10] with Pade Approximation
VW Vosko-Wilk-Nusair[11] (VWN)
B3 B3LYP[12] (Joachim Paier), where LDA part is with VWN3-correlation
B5 B3LYP (Joachim Paier), where LDA part is with VWN5-correlation
BF BEEF[13], xc (with libbeef)
CO no exchange-correlation
PS Perdew-Burke-Ernzerhof revised for solids (PBEsol)[14]
for range-separated ACFDT:
RA new RPA Perdew Wang (by Judith Harl)
03 range-separated ACFDT (LDA - sr RPA)
05 range-separated ACFDT (LDA - sr RPA)
03 range-separated ACFDT (LDA - sr RPA)
05 range-separated ACFDT (LDA - sr RPA)
PL new RPA+ Perdew Wang (by Judith Harl)
for vdW (Jiri Klimes):
RE revPBE[15]
OR optPBE[16]
BO optB88[16]
MK optB86b[16]

The tags AM (AM05) and PS (PBEsol) are only supported by VASP.5.X. The AM05 functional and the PBEsol functional are constructed using different principles, but both aim at a decent description of yellium surface energies. In practice, they yield quite similar results for most materials. Both are available for spin polarized calculations.

References

  1. ↑ J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
  2. ↑ J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  3. ↑ R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005).
  4. ↑ A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J.M. Wills, and T.R. Mattsson, J. Chem. Phys. 128, 084714 (2008).
  5. ↑ A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).
  6. ↑ L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
  7. ↑ D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
  8. ↑ J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981).
  9. ↑ E. Wigner, J. Chem. Phys. 5, 726 (1937).
  10. ↑ B. Hammer, L. B. Hansen and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
  11. ↑ S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980).
  12. ↑ A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
  13. ↑ Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard and Karsten W. Jacobsen, Phys. Rev. B 85, 235149 (2012).
  14. ↑ 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).
  15. ↑ Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
  16. ↑ a b c J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Cond. Matt. 22, 022201 (2010).

Contents

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