Nonorthogonal localized molecular orbitals in electronic structure theory

Journal of Chemical Physics

Volumn 112, Issue 4, 2000, Pages 1634-1644

  Liu, Shubin ^a   Pérez Jordâ, José M ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001453782     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480730     Document Type: Article

References (69)

1. S. F. Boys, Rev. Mod. Phys. 32, 296 (1960).
2. C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 35, 457 (1963).
3. H. Weinstein and R. Paunez,. Adv. At. Mol. Phys. 7, 97 (1971).
4. V. Fock, Z. Phys. 61, 126 (1930).
5. S. Saebo, W. Tong, and P. Pulay, J. Chem. Phys. 98, 2170 (1993).
6. R. A. Friesner, R. B. Murphy, M. D. Beachy, and M. N. Ringnalda, J. Phys. Chem. 103, 1913 (1999).
7. W. Yang, Phys. Rev. Lett. 66, 1438 (1991).
8. W. Yang and J. M. Pérez-Jordâ, in Encyclopedia of Computational Chemistry, edited by P. Schleyer (Wiley, New York, 1998), pp. 1496-1513.
9. L. W. Wang and M. P. Teter, Phys. Rev. B 46, 12798 (1992).
10. P. Ordejón, D. Drabold, M. Grumbach, and R. M. Martin. Phys. Rev. B 48, 14646 (1993).
11. F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993).
12. F. Mauri and G. Galli, Phys. Rev. B 50, 4316 (1994).
13. W. Kohn, Chem. Phys. Lett. 208, 167 (1993).
14. E. B. Stechel, A. R. Williams, and P. J. Feibelman, Phys. Rev. B 49, 10088 (1994).
15. S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994).
16. W. Hierse and E. B. Stechel, Phys. Rev. B 50, 17811 (1994).
17. K. C. Pandey, A. R. Williams, and J. F. Janak, Phys. Rev. B 52, 14415 (1995).
18. J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995).
19. W. Yang, Phys. Rev. B 56, 9294 (1997).
20. P. W. Anderson, Phys. Rev. Lett. 21, 13 (1968).
21. S. Diner, J. P. Malrieu, P. Claverie, and F. Jordan, Chem. Phys. Lett. 2, 319 (1968).
22. V. Magnasco and G. F. Musso, J. Chem. Phys. 60, 3744 (1974).
23. H. Stoll, G. Wagenblast, and H. Preuss, Theor. Chem. Acc. 57, 169 (1980).
24. P. W. Payne, J. Am. Chem. Soc. 99, 3787 (1977).
25. E. L. Mehler, J. Chem. Phys. 67, 2728 (1977).
26. G. F. Smits and C. Altona, Theor. Chem. Acc. 67, 461 (1985).
27. I. Mayer, Chem. Phys. Lett. 89, 390 (1982).
28. F. Weinhold and J. E. Carpenter, J. Mol. Struct.: THEOCHEM 165, 189 (1988).
29. M. Couty, C. A. Bayse, and M. B. Hall, Theor. Chem. Acc. 97, 96 (1997).
30. G. F. Smits, M. C. Krol, W. J. van der Hart, and C. Altona, Mol. Phys. 59, 209 (1986).
31. M. C. Krol and C. Altona, Mol. Phys. 72, 375 (1991).
32. E. R. Davidson, J. Chem. Phys. 57, 1999 (1972).
33. T. L. Gilbert, Phys. Rev. A 6, 580 (1972).
34. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997).
35. B. O'Leary, B. J. Duke, and J. E. Eilers, Advances in Quantum Chemistry (Academic, New York, 1975).
36. K. R. Sundberg, J. Bicerano, and W. N. Lipscomb, J. Chem. Phys. 71, 1515 (1979).
37. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
38. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
39. R. Dreizler and E. Gross, Density-Functional Theory (Springer-Verlag, Berlin, 1990).
40. R. G. Parr and W. Yang, Annu. Rev. Phys. Chem. 46, 701 (1995).
41. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
42. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
43. W. Kohn and L. Sham, Phys. Rev. A 140, 1133 (1965).
44. W. Yang and T.-S. Lee, J. Chem. Phys. 163, 5674 (1995).
45. S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992).
46. A. F. Voter, J. D. Kress, and R. N. Silver, Phys. Rev. B 53, 12733 (1996).
47. A. P. Horsfield et al., Phys. Rev. B 53, 12694 (1996).
48. S. L. Dixon and K. M. Merz, Jr., J. Chem. Phys. 104, 6643 (1996).
49. S. L. Dixon and K. M. Merz, J. Chem. Phys. 107, 879 (1997).
50. R. T. Gallant and A. St-Amant, Chem. Phys. Lett. 256, 569 (1996).
51. S. K. Goh and A. St-Amant, Chem. Phys. Lett. 264, 9 (1997).
52. X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993).
53. M. S. Daw, Phys. Rev. B 47, 10895 (1993).
54. E. Hernández and M. J. Gillan, Phys. Rev. B 51, 10157 (1994).
55. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
56. J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106, 5569 (1997).
57. A. D. Daniels, J. M. Willam, and G. E. Scuseria, J. Chem. Phys. 107, 425 (1997).
58. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996).
59. U. Stephan and D. Drabold, Phys. Rev. B 57, 6391 (1998).
60. G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992).
61. G. Galli and F. Mauri, Phys. Rev. Lett. 73, 3471 (1994).
62. W. Hierse and E. B. Stechet, Phys. Rev. B 54, 16515 (1996).
63. P. Ordejón, D. Drabold, R. M. Martin, and M. P. Grumbach, Phys. Rev. B 51, 1456 (1995).
64. M. C. Payne et al., Rev. Mod. Phys. 64, 1045 (1992).
65. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes (Cambridge University Press, Cambridge, 1992).
66. W. Yang, J. Chem. Phys. 94, 1208 (1991).
67. W. Yang, Phys. Rev. A 44, 7823 (1991).
68. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
69. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).