Exchange and correlation in silicon

Physical Review B - Condensed Matter and Materials Physics

Volumn 57, Issue 15, 1998, Pages 8972-8982

  Hood, Randolph Q ^a   Chou, M ^a   Williamson, A ^b   Rajagopal, G ^b   Needs, R ^b  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001210381     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.57.8972     Document Type: Article

References (30)

1. O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Phys. Rev. B 20, 3136 (1979).
2. J. P. Perdew in Electronic Structure of Solids ’91, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991);J. P. Perdew and Y. Wang (unpublished).
3. A. Görling, Phys. Rev. B 53, 7024 (1996).
4. T. Grabo and E. K. U. Gross, Chem. Phys. Lett. 240, 141 (1995).
5. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
6. A. D. Becke, J. Chem. Phys. 88, 1053 (1988).
7. A. Görling and M. Levy, J. Chem. Phys. 106, 2675 (1997).
8. R. Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal, R. J. Needs, and W. M. C. Foulkes, Phys. Rev. Lett. 78, 3350 (1997).
9. A. J. Williamson, G. Rajagopal, R. J. Needs, L. M. Fraser, W. M. C. Foulkes, Y. Wang, M. Y. Chou, Phys. Rev. B 55, R4851 (1997).
10. Phys. Rev. BL. M. Fraser, W. M. C. Foulkes, G. Rajagopal, R. J. Needs, S. D. Kenny, and A. J. Williamson, 53, 1814 (1996).
11. Z. W. Lu, A. Zunger, and M. Deutsch, Phys. Rev. B 47, 9385 (1993).
12. J. M. Zuo, P. Blaha, and K. Schwarz, J. Phys.: Condens. Matter 9, 7541 (1997).
13. A. Görling and M. Levy, Phys. Rev. B 47, 13105 (1993).
14. A. J. Williamson, S. D. Kenny, G. Rajagopal, A. J. James, R. J. Needs, L. M. Fraser, W. M. C. Foulkes, and P. Maccallum, Phys. Rev. B 53, 9640 (1996).
15. C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
16. S. Fahy, X. W. Wang, and S. G. Louie, Phys. Rev. B 42, 3503 (1990).
17. S. Fahy, X. W. Wang, and S. G. Louie, Phys. Rev. Lett. 65, 1478 (1990).
18. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985).
19. A. K. Rajagopal, J. C. Kimball, and M. Banerjee, Phys. Rev. B 18, 2339 (1978).
20. For a discussion of this and other definitions of the exchange and correlation functionals of density-functional theory, we refer the reader to V. Sahni and M. Levy, Phys. Rev. B 33, 3869 (1986).
21. J. P. Perdew and Y. Wang, Phys. Rev. B 46, 12947 (1992).
22. M. Nekovee, W. M. C. Foulkes, A. J. Williamson, G. Rajagopal, and R. J. Needs, Adv. Quantum Chem. (to be published), thematic volume on DFT, edited by J. M. Seminario.
23. D. Ceperley, G. V. Chester, and M. H. Kalos, Phys. Rev. B 16, 3081 (1971).
24. B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in ab initio Quantum Chemistry (World Scientific, Singapore, 1994).
25. D. M. Ceperley and M. H. Kalos, in Monte Carlo Methods in Statistical Physics, edited by K. Binder (Springer-Verlag, New York, 1979), pp. 183-185.
26. C. J. Umrigar and X. Gonze, in High Performance Computing and its Applications to the Physical Science, Proceedings of the Mardi Gras ’93 Conference, edited by D. A. Browne et. al (World Scientific, Singapore, 1993).
27. C. Filippi, X. Gonze, and C. J. Umrigar, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. Seminario (Elsevier, Amsterdam, 1996).
28. C. Filippi, C. J. Umrigar, and X. Gonze, Phys. Rev. A 54, 4810 (1996).
29. W. Knorr and R. W. Godby, Phys. Rev. Lett. 68, 639 (1992).
30. G. E. Engel, Y. Kwon, and R. M. Martin, Phys. Rev. B 51, 13538 (1995).