GGA
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-ErnzerhofCite error: Closing </ref>missing for<ref>tag[2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [1] [15] </references>
- ↑ a b J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
- ↑ A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J.M. Wills, and T.R. Mattsson, J. Chem. Phys. 128, 084714 (2008).
- ↑ A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).
- ↑ 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).
- ↑ L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
- ↑ D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
- ↑ J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981).
- ↑ E. Wigner, J. Chem. Phys. 5, 726 (1937).
- ↑ B. Hammer, L. B. Hansen and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
- ↑ S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980).
- ↑ A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
- ↑ 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).
- ↑ Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
- ↑ J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Cond. Matt. 22, 022201 (2010).
- ↑ J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).