Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 12, 2001, Pages

  Raczkowski, D ^a   Canning, A ^a   Wang, L W ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GALLIUM ARSENIDE;

ARTICLE; DENSITY; ELECTRICITY; ELECTROCHEMISTRY; MATHEMATICAL MODEL;

EID: 0035883513     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.121101     Document Type: Article

References (20)

1. P. Hohenberg and W. Kohn, Phys. Rev.136, B864 (1964).
2. W. Kohn and L J. Sham, Phys. Rev.140, A1133 (1965).
3. This method was originally developed by L. W. Wang and implemented in his plane-wave pseudopotential code PETOT while at the National Renewable Energy Laboratory.
4. X. Gonze, Phys. Rev. B54, 4383 (1996).
5. J M. Holender, M J. Gillan, M C. Payne, and A D. Simpson, Phys. Rev. B52, 967 (1995).
6. J F. Annett, Comput. Mater. Sci.4, 23 (1995).
7. K M. Ho, J. Ihm, and J D. Joannopoulos, Phys. Rev. B25, 4260 (1982).
8. G P. Kerker, Phys. Rev. B23, 3082 (1981).
9. P H. Dederichs and R. Zeller, Phys. Rev. B28, 5462 (1983).
10. C G. Broyden, Math. Comput.19, 577 (1965).
11. P. Pulay, Modern Theoretical Chemistry, edited by H. F. Schaefer (Plenum, New York, 1977).
12. G. Kresse and J. Furthmuller, Comput. Mater. Sci.6, 15 (1996).
13. D D. Johnson, Phys. Rev. B38, 12 807 (1988).
14. C F. von Weizsäcker, Z. Phys.96, 431 (1935).
15. R. Resta, Phys. Rev. B16, 2717 (1977).
16. L M. Scarfone, Phys. Rev. B45, 8348 (1992).
17. L W. Wang and M P. Teter, Phys. Rev. B45, 13 196 (1992).
18. M. Nishida, Surf. Sci.72, 589 (1978).
19. B G. Pfrommer, J. Demmel, and H. Simon, J. Comput. Phys.150, 287 (1999).
20. PARATEC (PARAllel Total Energy Code) by B. Pfrommer, D. Raczkowski, A. Canning, and S. G. Louie, Lawrence Berkeley National Laboratory (with contributions from F. Mauri, M. Cote, Y. Yoon, C. Pickard, and P. Haynes).