Accurate density functional calculations on large systems

International Journal of Quantum Chemistry

Volumn 58, Issue 2, 1996, Pages 123-132

  Dunlap, Brett I ^a  

^a NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0039159449     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1097-461x(1996)58:2<123::aid-qua1>3.3.co;2-4     Document Type: Article

References (57)

1. H. Sambe and R. H. Felton, J. Chem. Phys. 62, 1122 (1975).
2. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396, 4993 (1979).
3. K. Kitaura, C. Satoko, and K. Morokuma, Chem. Phys. Lett. 65, 206 (1979).
4. G. S. Painter and F. W. Averill, Phys. Rev. B 28, 5536 (1983).
5. K. Lee, J. Callaway, K. Kwong, R. Tang, and A. Ziegler, Phys. Rev. B 31, 1796 (1985).
6. J. L. Martins, J. Buttet, and R. Car, Phys. Rev. B 31, 1804 (1985).
7. D. Tománek and M. A. Schlüter, Phys. Rev. Lett. 56, 1055 (1986).
8. B. I. Dunlap and N. Rösch, Adv. Quantum Chem. 21, 317 (1990).
9. D. R. Salahub, R. Fournier, P. Młynarski, I. Papai, A. St-Amant, and J. Ushio, in Density Functional Methods in Chemistry, J. K. Labanowski and J. W. Andzelm, Eds. (Springer-Verlag, New York, 1991), p. 77.
10. J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992).
11. H. W. Kroto, Nature 329, 529 (1987).
12. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature 318, 162 (1985).
13. W. Krätschmer, L. D. Lamb, K. Fostiropoulos, and D. R. Huffman, Nature 347, 354 (1990).
14. J. C. Slater, The Selfconsistent field for Molecules and Solids, Quantum Theory of Molecules and Solids Vol. 4 (McGraw-Hill, New York, 1974).
15. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
16. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
17. J. C. Slater, Phys. Rev. 81, 385 (1951).
18. J. W. D. Connolly, in Modern Theoretical Chemistry, G. A. Segal, Ed. (Plenum, New York, 1977), Vol. 7, p. 105.
19. K. Schwarz, Phys. Rev. B 5, 2466 (1972).
20. A. Görling and M. Levy, Phys. Rev. A 45, 1509 (1992).
21. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
22. A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989).
23. B. I. Dunlap, Phys. Rev. A 42, 1127 (1990).
24. T. Živković and Z. B. Maksić, J. Chem. Phys. 49, 3083 (1968).
25. J. C. Slater, Quantum Theory of Atomic Structure (McGraw-Hill, New York, 1960), Vol. 2.
26. V. L. Moruzzi, J. F. Janak, and A. R. Williams, Calculated Electronic Properties of Metals (Pergamon, New York, 1978).
27. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
28. E. J. Baerends and P. Ros, Int. J. Quantum Chem. Symp. 12, 169 (1978).
29. J. W. Mintmire and C. T. White, Phys. Rev. Lett. 50, 101 (1983).
30. J. W, Mintmire, J. R. Sabin, and S. B. Trickey, Phys. Rev. B 26, 1743 (1982).
31. S. H. Lamson, unpublished.
32. C. W. Murray, G. J. Laming, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 199, 551 (1992).
33. J. A. Pople, P. M. W. Gill, and B. G. Johnson, Chem. Phys. Lett. 199, 557 (1992).
34. A. Derecskei-Kovacs, B. I. Dunlap, W. N. Lipscomb, A. Lowrey, D. S. Marynick, and L. Massa, Inorg. Chem. 33, 5617 (1994).
35. D. J. Klein, W. A. Seitz, and T. G. Schmalz, Nature 323, 703 (1986).
36. W. N. Lipscomb and L. Massa, Inorg. Chem. 31, 2297 (1992).
37. J. Andzelm, deMon User Guide, Version 1.0 beta (Biosym Technologies, San Diego, 1992).
38. R. S. Jones, J. W. Mintmire, and B. I. Dunlap, Int. J. Quantum Chem. Symp. 22, 77 (1988).
39. B. I. Dunlap and M. Cook, Int. J. Quantum Chem. 29, 767 (1986).
40. B. I. Dunlap, J. Andzelm, and J. W. Mintmire, Phys. Rev. A 42, 6354 (1990).
41. B. I. Dunlap and J. Andzelm, Phys. Rev. A. 45, 81 (1992).
42. A. Görling, Phys. Rev. A 47, 2783 (1993).
43. R. M. Pitzer, J. Chem. Phys. 58, 3111 (1973).
44. B. I. Dunlap, Adv. Chem. Phys. 69, 287 (1987).
45. D. W. Brenner, Phys. Rev. B. 42, 9458 (1990).
46. B. I. Dunlap, Phys. Rev. B 47, 4018 (1993).
47. B. I. Dunlap, D. W. Brenner, J. W. Mintmire, R. C. Mowrey, and C. T. White, J. Phys. Chem. 95, 8737 (1991).
48. F. B. van Duijneveldt, IBM Research Report RJ945 (1971).
49. d exponent from S. Huzinaga, Ed., Gaussian Basis Sets for Molecular Calculations (Elsevier, Amsterdam, 1984).
50. J. Tersoff, Phys. Rev. B 46, 15546 (1992).
51. H. J. F. Jansen and A. J. Freeman, Phys. Rev. B 35, 8207 (1987).
52. S. B. Trickey, F. Müller-Plathe, G. H. F. Diercksen, and J. C. Boettger, Phys. Rev. B 45, 4460 (1992).
53. L. A. Girifalco and R. A. Lad, J. Chem. Phys. 25, 693 (1956).
54. M. Weinert, E. Wimmer, and A. J. Freeman, Phys. Rev. B 26, 4571 (1982).
55. A. D. J. Haymet, Chem. Phys. Lett. 122, 421 (1985).
56. B. I. Dunlap and R. Taylor, J. Phys. Chem. 98, 11018 (1994).
57. B. I. Dunlap, in Physics and Chemistry of Finite Systems: From Clusters to Crystals, Vol 2, P. Jena, S. N. Khanna, and B. Rao, Eds, NATO ASI Series C 374 (Kluwer, Dordrecht, 1992), p. 1295.