Linear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrix

Journal of Chemical Physics

Volumn 111, Issue 14, 1999, Pages 6223-6229

  Schwegler, Eric ^a,b,c   Challacombe, Matt ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF MINNESOTA   (United States)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001269292     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479926     Document Type: Article

References (43)

1. G. Galli, Curr. Opin. Solid State Mater. Sci. 1, 864 (1996).
2. S. Goedecker, Rev. Mod. Phys. (submitted).
3. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
4. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
5. M. Challacombe and E. Schwegler, J. Chem. Phys. 106, 5526 (1997).
6. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9703 (1997).
7. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 109, 8764 (1998).
8. J. Cioslowski, Comput. Phys. Commun. 53, 117 (1989).
9. I. Panas, J. Almlöf, and M. W. Feyereisen, Int. J. Quantum Chem. 40, 797 (1991).
10. T. R. Adams, R. D. Adamson, and P. M. W. Gill, J. Chem. Phys. 107, 124 (1997).
11. S. F. Boys, Proc. R. Soc. London, Ser. A 200, 542 (1950).
12. M. Dupuis, J. Rys, and H. F. King, J. Chem. Phys. 65, 111 (1976).
13. J. A. Pople and W. J. Hehre, J. Comput. Phys. 27, 161 (1978).
14. L. McMurchie and E. R. Davidson, J. Comput. Phys. 26, 218 (1978).
15. S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1985).
16. M. Head-Gordon and J. A. Pople, J. Chem. Phys. 89, 5777 (1988).
17. P. Gill, B. Johnson, and J. Pople, Int. J. Quantum Chem. 40, 745 (1991).
18. P. M. W. Gill, Adv. Quantum Chem. 25, 141 (1994).
19. P. M. W. Gill, B. G. Johnson, J. A. Pople, and S. W. Taylor, J. Chem. Phys. 96, 7178 (1992).
20. L. McMurchie, Ph.D. thesis, University of Seattle, 1977.
21. M. Challacombe, E. Schwegler, and J. Almlöf, J. Chem. Phys. 104, 4685 (1996).
22. M. Challacombe, E. Schwegler, and J. Almlöf, Chem. Phys. Lett. 241, 67 (1995).
23. B. C. Carlson and G. S. Rushbrooke, Proc. Cambridge Philos. Soc. 46, 626 (1950).
24. J. Cipriani and B. Silvi, Mol. Phys. 45, 259 (1982).
25. I. Panas, Int. J. Quantum Chem. 53, 255 (1995).
26. W. W. Schulz, Chem. Phys. Lett. 254, 337 (1996).
27. S. Wolfram, Mathematica, A System for Doing Mathematics by Computer, 2nd ed. (Addison-Wesley, Redwood City, CA, 1991).
28. M. Sofroniou, The Mathematica Journal 3, 74 (1993).
29. J. Almlöf, K. Faegri, and K. Korsell, J. Comput. Chem. 3, 385 (1982).
30. K. Kudin and G. E. Scuseria, J. Chem. Phys. 111, 2351 (1999).
31. I. Shavitt, Methods Comput. Phys. 2, 1 (1963).
32. P. J. Davis, in Handbook of Mathematical Functions, 9th ed., edited by M. Abramowitz and I. A. Stegun (Dover, New York, 1987), pp. 260-262.
33. E. Schwegler and M. Challacombe, Theor. Chem. Accts. (submitted).
34. C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998).
35. Q-CHEM, Version 1.0.2., B. G. Johnson, P. M. W. Gill, M. Head-Gordon, C. A. White, J. Baker, D. R. Maurice, M. Challacombe, E. Schwegler, T. R. Adams, J. Kong, M. Oumi, C. Ochsenfeld, N. Ishikawa, R. D. Adamson, J. P. Dombroski, R. L. Graham, and E. D. Fleischmann, Q-Chem Inc., Pittsburgh, PA (1997).
36. MONDOSCF, M. Challacombe and E. Schwegler, a suite of programs for linear scaling SCF theory (unpublished).
37. M. Häser and R. Ahlrichs, J. Comput. Phys. 10, 104 (1989).
38. The difference between the eigenvalues of the highest occupied and the lowest unoccupied molecular orbitals.
39. M. Challacombe, J. Chem. Phys. 110, 2332 (1999).
40. W. Kohn, Int. J. Quantum Chem. 56, 229 (1995).
41. P. Maslen et al., J. Phys. Chem. A 102, 2215 (1998).
42. -10.
43. G. Hetzer, P. Pulay, and H. J. Werner, Chem. Phys. Lett. 290, 143 (1998).