Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

Journal of Chemical Physics

Volumn 106, Issue 23, 1997, Pages 9708-9717

  Schwegler, Eric ^a,c,d   Challacombe, Matt ^b,d   Head Gordon, Martin ^b,c  

^a University of Minnesota ^*  (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000484587     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473833     Document Type: Article

References (56)

1. C. A. White and M. Head-Gordon, J. Chem. Phys. 101, 6593 (1994).
2. C. A. White, B. Johnson, P. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
3. C. A. White and M. Head-Gordon, J. Chem. Phys. 104, 2620 (1996).
4. C. A. White and M. Head-Gordon, Chem. Phys. Lett. 257, 647 (1996).
5. C. A. White and M. Head-Gordon, J. Chem. Phys. 105, 5061 (1996).
6. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
7. M. Challacombe and E. Schwegler, J. Chem. Phys. 106, 5526 (1997).
8. J. P. Dombroski, S. W. Taylor, and P. M. W. Gill, J. Phys. Chem. 100, 6272 (1996).
9. X. P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10 891 (1993).
10. S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994).
11. E. Hernández, M. J. Gillan, and C. M. Goringe, Phys. Rev. B 53, 7147 (1996).
12. W. Yang and T. S. Lee, J. Chem. Phys. 103, 5674 (1995).
13. A. F. Voter, J. D. Kress, and R. N. Silver, Phys. Rev. B 53, 12 733 (1996).
14. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
15. A. P. Horsfield and A. M. Bratkovsky, Phys. Rev. B 53, 15 381 (1996).
16. S. L. Dixon and K. M. Merz, J. Chem. Phys. 104, 6643 (1996).
17. E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996).
18. J. C. Burant, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 105, 8969 (1996).
19. P. Ordejón, D. A. Drabold, R. M. Martin, and M. P. Grumbach, Phys. Rev. B 51, 1456 (1995).
20. F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993).
21. P. Ordejón and D. A. Drabold, Phys. Rev. B 48, 14 646 (1993).
22. E. B. Stechel, A. R. Williams, and P. J. Feibleman, Phys. Rev. B 49, 10 088 (1994).
23. X. Chen, J. M. Langlois, and W. A. Goddard III, Phys. Rev. B 54, 2348 (1995).
24. J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995).
25. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10441 (1996).
26. J. P. Stewart, Int. J. Quantum Chem. 58, 133 (1996).
27. A. Canning et al., Comp. Phys. Comm. 94, 89 (1996).
28. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
29. A. D. Becke, J. Chem. Phys. 104, 1040 (1996).
30. B. Johnson, P. Gill, and J. Pople, J. Chem. Phys. 98, 5612 (1993).
31. C. W. Bauschlicher, Chem. Phys. Lett. 246, 40 (1995).
32. G. S. Tschumper, J. T. Fermann, and H. F. Schaefer III, J. Chem. Phys. 104, 3676 (1996).
33. V. Barone, C. Adamo, and F. Mele, Chem. Phys. Lett. 249, 290 (1996).
34. P. O. Löwdin, Phys. Rev. 97, 1490 (1955).
35. P. R. Surján, M. Kertész, A. Karpfen, and J. Koller, Phys. Rev. B 27, 7583 (1983).
36. P. Maslen et al. (in preparation).
37. R. Dovesi, C. Pisani, and C. Roetti, Int. J. Quantum Chem. 17, 517 (1980).
38. H. J. Monkhorst and M. Kertész, Phys. Rev. B 24, 3015 (1981).
39. M. Causà, R. Dovesi, C. Pisani, and V. R. Saunders, J. Phys. Chem. 92, 909 (1988).
40. C. Pisani, E. Aprà, and M. Causà, Int. J. Quantum Chem. 38, 395 (1990).
41. C. Pisani, M. Causà, and R. Orlando, Int. J. Quantum Chem. 38, 419 (1990).
42. W. Kohn, Phys. Rev. 115, 809 (1959).
43. J. des Cloizeaux, Phys. Rev. A 135, 685 (1964).
44. W. Kohn, Int. J. Quantum Chem. 56, 229 (1995).
45. J. M. Ziman, Models of Disorder: The Theoretical Physics of Homogeneously Disordered Systems (Cambridge University Press, Cambridge, 1979).
46. H. Böhm and R. Ahlrichs, J. Chem. Phys. 77, 2028 (1982).
47. F. Maeder, J. Chem. Phys. 88, 4934 (1988).
48. I. Panas, J. Almlöf, and M. W. Feyereisen, Int. J. Quantum Chem. 40, 797 (1991).
49. V. Termath and N. C. Handy, Chem. Phys. Lett. 230, 17 (1994).
50. G. R. Ahmadi and J. Almlöf, Chem. Phys. Lett. 246, 364 (1995).
51. J. Almlöf, K. Faegri, and K. Korsell, J. Comp. Chem. 3, 385 (1982).
52. M. Häser and R. Ahlrichs, J. Comp. Chem. 10, 104 (1989).
53. E. Schwegler and M. Challacombe (unpublished).
54. D. Cremer and J. Gauss, J. Comput. Chem. 7, 274 (1986).
55. M. Dupuis, A. Marquez, and E. R. Davidson, HONDO 95.3 from CHEM-Station, IBM Corporation, Neighborhood Road, Kingston, New York 12401, 1995.
56. Coordinate files available upon request.