Pseudopotentials periodic table: From H to Pu

Computational Materials Science

Volumn 95, Issue , 2014, Pages 337-350

  Dal Corso, Andrea ^a  

^a IOM CNR LABORATORIO TASC   (Italy)

Author keywords

Electronic structure; Elements; Plane waves; Pseudopotentials

Indexed keywords

ACTINIDES; CHEMICAL ELEMENTS; ELECTRONIC STRUCTURE;

BCC STRUCTURE; PERIODIC TABLE; PLANE WAVE; PSEUDOPOTENTIALS; ULTRASOFT PSEUDO POTENTIAL;

CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE;

EID: 84906542355     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2014.07.043     Document Type: Article

References (53)

1. J.C. Phillips, and L. Kleinman Phys. Rev. 116 1959 287
2. M.L. Cohen, and T.K. Bergstresser Phys. Rev. 141 1966 789
3. D.R. Hamann, M. Schlüter, and C. Chiang Phys. Rev. Lett. 43 1979 494
4. H.J.F. Jansen, and A.J. Freeman Phys. Rev. B 30 1984 561
5. O.K. Andersen Phys. Rev. B 12 1975 3060
6. D. Vanderbilt Phys. Rev. B 41 1990 7892
7. P.E. Blöchl Phys. Rev. B 50 1994 17953
8. G.B. Bachelet, D.R. Hamann, and M. Schlüter Phys. Rev. B 26 1982 4199
9. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
10. C. Hartwigsen, S. Goedecker, and J. Hutter Phys. Rev. B 58 1998 3641
11. See www.physics.rutgers.edu/∼dhv/uspp/.
12. See wiki.fysik.dtu.dk/dacapo/dacapo.
13. P. Giannozzi et al. J. Phys.: Condens. Matter 21 2009 395502 See http://www.quantum-espresso.org
14. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 R558
15. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
16. See http://www.qe-forge.org/gf/project/pslibrary/.
17. K.F. Garrity, J.W. Bennett, K.M. Rabe, and D. Vanderbilt Comp. Mater. Sci. 81 2013 446 See also http://www.physics.rutgers.edu/∼dhv/gbrv/
18. A.A. Adllan, and A. Dal Corso J. Phys.: Condens. Matter 23 2011 425501
19. A. Dal Corso Phys. Rev. B 86 2012 085135
20. E. Küçükbenli, M. Monni, B.I. Adetunji, X. Ge, G.A. Adebayo, N. Marzari, S. de Gironcoli, A. Dal Corso, submitted for publication. arXiv:1404.3015.
21. F. Jollet, M. Torrent, and N. Holzwarth Comp. Phys. Comm. 185 2014 1246
22. K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and S. Cottenier Crit. Rev. Solid State Mater. Sci. 39 2014 1
23. A. Dal Corso, and A. Mosca Conte Phys. Rev. B 71 2005 115106
24. A. Dal Corso Phys. Rev. B 82 2010 075116
25. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
26. A.M. Rappe, K.M. Rabe, E. Kaxiras, and J.D. Joannopoulos Phys. Rev. B 41 1990 1227
27. K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt Phys. Rev. B 47 1993 10142
28. U. von Barth, and C.D. Gelatt Phys. Rev. B 21 1980 2222
29. S.G. Louie, S. Froyen, and M.L. Cohen Phys. Rev. B 26 1982 1738
30. X. Gonze, R. Stumpf, and M. Scheffler Phys. Rev. B 44 1991 8503
31. See supplementary material at http://dx.doi.org/http://dx.doi.org/10. 1016/j.commatsci.2014.07.043.
32. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
33. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
34. M. Shishkin, and G. Kresse Phys. Rev. B 74 2006 035101
35. M. Dolg AIP Conf. Proc. 1504 2012 80
36. P. Strange, A. Svane, W.M. Temmerman, Z. Szotek, and H. Winter Nature 399 1999 756
37. G. Kotliar, S.Y. Savrasov, K. Haule, V.S. Oudovenko, O. Parcollet, and C.A. Marianetti Rev. Mod. Phys. 78 2006 865
38. M. Torrent, N.A.W. Holzwarth, F. Jollet, D. Harris, N. Lepley, and X. Xu Comp. Phys. Comm. 181 2010 1862
39. A. Delin, L. Fast, B. Johansson, O. Eriksson, and J.M. Wills Phys. Rev. B 58 1998 4345
40. J.P. Perdew, Y. Wang (unpublished); J.P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche, H. Eschrig (Akademie Verlag, Berlin, 1991).
41. M.C. Gao, A.D. Rollett, and M. Widom Phys. Rev. B 75 2007 174120
42. L. Nordström, J.M. Wills, P.H. Andersson, P. Söderlind, and O. Eriksson Phys. Rev. B 63 2000 035103
43. M.D. Jones, J.C. Boettger, R.C. Albers, and D.J. Singh Phys. Rev. B 61 2000 4644
44. A.L. Kutepov, and S.G. Kutepova J. Phys.: Condens. Matter 15 2003 2607
45. P. Söderlind, O. Eriksson, B. Johansson, and J.M. Wills Phys. Rev. B 50 1994 7291
46. A. Hermann, R. Hoffmann, and N.W. Ashcroft Phys. Rev. Lett. 111 2013 116404
47. A.P. Koufos, and D.A. Papaconstantopoulos Int. J. Quant. Chem. 113 2013 2070
48. L. Hedin, and B.I. Lundqvist J. Phys. C 4 1971 2064
49. U. von Barth, and L. Hedin J. Phys. C 5 1972 1629
50. D. Legut, M. Friák, and M. Sob Phys. Rev. B 81 2010 214118
51. K.A. Gschneidner Bull. Alloy Phase Diag. 11 1990 216
52. X. Wu, and A.K. Ray Phys. Rev. B 72 2005 045115
53. H.L. Skriver, O.K. Andersen, and B. Johansson Phys. Rev. Lett. 41 1978 42