Electronic structure of large systems: Coping with small gaps using the energy renormalization group method

Journal of Chemical Physics

Volumn 109, Issue 23, 1998, Pages 10159-10168

  Baer, Roi ^a,b   Head Gordon, Martin ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000638648     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477709     Document Type: Article

References (69)

1. W. Kohn and L. J. Sham, Phys. Rev. B 140, 1133 (1965).
2. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
3. C. Z. Wang and K. M. Ho, Adv. Chem. Phys. 93, 651 (1996).
4. W. Yang, Phys. Rev. Lett. 66, 1438 (1991).
5. W. Yang, J. Chem. Phys. 94, 1208 (1991).
6. Q. Zhao and W. Yang, J. Chem. Phys. 102, 9598 (1995).
7. G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992).
8. F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993).
9. F. Mauri and G. Galli, Phys. Rev. B 50, 4316 (1994).
10. P. Ordejon, D. A. Drabold, M. P. Grumbach, and R. M. Martin, Phys. Rev. B 48, 14646 (1993).
11. P. Ordejon, D. A. Drabold, R. M. Martin, and M. P. Grumbach, Phys. Rev. B 51, 1456 (1995).
12. J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995).
13. W. Hierse and E. Stechel, Phys. Rev. B 50, 17811 (1994).
14. E. B. Stechel, A. R. Williams, and P. J. Feibelman, Phys. Rev. B 49, 10088 (1994).
15. E. Hernandez and M. J. Gillan, Phys. Rev. B 51, 10157 (1995).
16. W. Yang, Phys. Rev. B 56, 9294 (1997).
17. S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994).
18. S. Goedecker and M. Teter, Phys. Rev. B 51, 9455 (1995).
19. R. Baer and M. Head-Gordon, J. Chem. Phys. 107, 10003 (1997).
20. U. Stephan and D. A. Drabold, Phys. Rev. B 57, 6391 (1998).
21. A. Voter, J. Kress, and R. Silver, Phys. Rev. B 53, 12733 (1996).
22. R. Silver, H. Roeder, A. Voter, and J. Kress, J. Comp. Physiol. 124, 115 (1996).
23. X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993).
24. M. S. Daw, Phys. Rev. B 47, 10895 (1993).
25. R. W. Nunes and D. Vanderbilt, Phys. Rev. B 50, 17611 (1994).
26. S-Y. Qui, C. Wang, K. Ho, and C. Chan, J. Phys.: Condens. Matter 6, 9153 (1994).
27. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
28. S. Goedecker, Rev. Mod. Phys. (submitted).
29. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
30. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 5245 (1996);
31. 271, 51 (1996);
32. 271, 52 (1996);
33. 271, 53 (1996).
34. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997).
35. C. Ochsenfeld, C. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998).
36. D. M. York, T-S. Lee, and W. Yang, Chem. Phys. Lett. 263, 297 (1996).
37. J. Li and S. Yip, Phys. Rev. B 56, 3524 (1997).
38. S. Nomura, T. Iitaka, X. Zhao, T. Sugano, and Y. Aoyagi, Phys. Rev. B 56, 4348 (1997).
39. S. Itoh, P. Ordejon, D. A. Drabold, and R. M. Martin, Phys. Rev. B 53, 2132 (1996).
40. C. H. Xu and G. E. Scuseria, Chem. Phys. Lett. 262, 219 (1996).
41. W. Kohn, Phys. Rev. 115, 809 (1959).
42. J. des Cloizeaux, Phys. Rev. A 135, 685 (1964);
43. 135, 698 (1964).
44. A. Nenciu and G. Nenciu, Phys. Rev. B 47, 10112 (1993).
45. R. Baer and M. Head-Gordon, Phys. Rev. Lett. 79, 3962 (1997).
46. P. Maslen, C. Ochsenfeld, C. White, M. Lee, and M. Head-Gordon, J. Phys. Chem. 102, 2215 (1998).
47. S. Ismail-Beigi and T. Arias, Phys. Rev. B 57, 11923 (1998).
48. S. Goedecker, Phys. Rev. B 58, 3501 (1998).
49. P. W. Anderson, Phys. Rev. 109, 1492 (1958).
50. G. A. Baraf and M. Schluter, Phys. Rev. B 30, 3460 (1984).
51. C. Z. Wang, C. T. Chan, and K. M. Ho, Phys. Rev. Lett. 66, 189 (1991).
52. D. M. C. Nicholson, G. M. Stocks, Y. Wang, W. A. Shelton, Z. Stock, and W. M. Tennerman, Phys. Rev. B 50, 14686 (1994).
53. R. Haydock and R. L. Te, Phys. Rev. B 49, 10845 (1994).
54. Y. Wang, G. M. Stocks, W. A. Shelton, D. M. C. Nicholson, Z. Szotek, and W. M. Timmerman, Phys. Rev. Lett. 75, 2867 (1995).
55. K. G. Wilson, Rev. Mod. Phys. 47, 773 (1975).
56. R. Shankar, Rev. Mod. Phys. 66, 129 (1994).
57. S. R. White and R. M. Noack, Phys. Rev. Lett. 68, 3487 (1992).
58. S. R. White, Phys. Rev. B 48, 10345 (1993).
59. R. Kosloff and H. Tal-Ezer, Chem. Phys. Lett. 127, 223 (1986).
60. D. Neuhauser, J. Chem. Phys. 93, 2611 (1990).
61. M. R. Wall and D. Neuhauser, J. Chem. Phys. 102, 8011 (1995).
62. G. H. Golub and C. F. Van Loan, Matrix Computations, 3rd ed. (John Hopkins University Press, 1996).
63. X. Blase, L. X. Benedict, E. L. Shirley, and S. G. Louie, Phys. Rev. Lett. 72, 1878 (1994).
64. Y. Wang and C. H. Mak, Chem. Phys. Lett. 235, 37 (1995).
65. K. Takeda and K. Shiraishi, Phys. Rev. B 39, 11028 (1989).
66. L. Goodwin, A. J. Skinner, and D. G. Pettifor, Europhys. Lett. 9, 1701 (1989).
67. E. Kim, Y. H. Lee, and J. M. Lee, J. Phys.: Condens. Matter 6, 9561 (1994).
68. E. Kim, private communication (1998).
69. V. B. Larin, Technicheskaya Kibernetika 1, 210 (1992).