Cholesky decomposition of the two-electron integral matrix in electronic structure calculations

Journal of Chemical Physics

Volumn 128, Issue 19, 2008, Pages

  Roeggen I ^a   Johansen, Tor ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; EXCITED STATES; INTEGRAL EQUATIONS; ITERATIVE METHODS; PROBLEM SOLVING;

CHOLESKY DECOMPOSITION; ITERATIVE SPACE METHODS; RESTRICTED HARTREE-FOCK (RHF) EQUATIONS; ROBUST ALGORITHMS;

ELECTRONIC STRUCTURE;

EID: 44349116060     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2925269     Document Type: Article

References (55)

1. N. H. F. Beebe and J. Linderberg, Int. J. Quantum Chem. 12, 683 (1977).
2. I. Røeggen and E. Wisløff-Nilssen, Chem. Phys. Lett. 132, 154 (1986).
3. D. W. O'Neal and J. Simons, Int. J. Quantum Chem. 36, 673 (1989).
4. S. Wilson, Comput. Phys. Commun. 58, 71 (1990).
5. H. Koch, A. Sánchez de Merás, and T. B. Pedersen, J. Chem. Phys. 118, 9481 (2003).
6. F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 126, 194106 (2007).
7. L. E. McMurchie and E. R. Davidson, J. Comput. Phys. 26, 218 (1978).
8. I. Røeggen, Theor. Chem. Acc. 116, 683 (2006).
9. S. F. Boys and I. Shavitt, University of Wisconsin Report No. WIS-AF-13 (1959).
10. C. Van Alsenoy, J. Comput. Phys. 9, 620 (1988).
11. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993).
12. A. P. Rendell and T. J. Lee, J. Chem. Phys. 101, 400 (1994).
13. S. A. Orszag, Stud. Appl. Math. 51, 253 (1972).
14. R. Friesner, Chem. Phys. Lett. 116, 39 (1985).
15. R. Friesner, J. Chem. Phys. 85, 1462 (1986).
16. R. A. Friesner, J. Chem. Phys. 86, 3522 (1987).
17. M. N. Ringnalda, M. Belhadj, and R. A. Friesner, J. Chem. Phys. 93, 3397 (1990).
18. R. B. Murphy, M. D. Beachy, R. A. Friesner, and M. Ringnalda, J. Chem. Phys. 103, 1481 (1995).
19. R. B. Murphy, W. T. Pollard, and R. A. Friesner, J. Chem. Phys. 106, 5073 (1997).
20. T. J. Martinez, A. Mehta, and E. A. Carter, J. Chem. Phys. 97, 1876 (1992).
21. T. J. Martinez and E. A. Carter, J. Chem. Phys. 102, 7564 (1995).
22. D. Walter, A. B. Szilva, K. Niedfeldt, and E. A. Carter, J. Chem. Phys. 117, 1982 (2002).
23. C. C. Tazartes, C. R. Anderson, and E. A. Carter, J. Comput. Phys. 19, 1300 (1998).
24. O. Sinanoglu, Adv. Chem. Phys. 6, 315 (1964).
25. R. K. Nesbet, Adv. Chem. Phys. 9, 321 (1965).
26. P. Pulay, Chem. Phys. Lett. 100, 151 (1983).
27. S. Sbø and P. Pulay, Chem. Phys. Lett. 113, 13 (1985).
28. S. Sbø and P. Pulay, J. Chem. Phys. 86, 914 (1987).
29. S. Sbø and P. Pulay, J. Chem. Phys. 88, 1884 (1988).
30. S. Sbø and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993).
31. C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286 (1996).
32. M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001).
33. M. Schütz and H.-J. Werner, Chem. Phys. Lett. 318, 370 (2000).
34. M. Schütz, J. Chem. Phys. 113, 9986 (2000).
35. M. Schütz, J. Chem. Phys. 116, 8772 (2002).
36. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999).
37. M. S. Lee, P. E. Maslen, and M. Head-Gordon, J. Chem. Phys. 112, 3592 (2000).
38. R. A. Friesner, R. B. Murphy, M. D. Beachy, M. N. Ringnalda, N. T. Pollard, B. D. Dunietz, and Y. Cao, J. Phys. Chem. A 103, 1913 (1999).
39. I. Røeggen, J. Chem. Phys. 79, 5220 (1983).
40. I. Røeggen, in Topics in Current Chemistry, Correlation and Localization, edited by, P. R. Surján, (Springer, Berlin, 1999), Vol. 203.
41. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993).
42. H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003).
43. I. Røeggen, J. Chem. Phys. 124, 184502 (2006).
44. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
45. G. G. Hall, Proc. R. Soc. London, Ser. A 205, 541 (1951).
46. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
47. P. Pulay, J. Comput. Phys. 3, 556 (1982).
48. V. R. Saunders and I. H. Hillier, Int. J. Quantum Chem. 7, 699 (1973).
49. E. Canc̀s, in Mathematical Models and Methods for ab initio Quantum Chemistry, Lecture Notes in Chemistry Vol. 74, edited by, M. Defranceschi, and, C. Le Bris, (Springer, Berlin, 2000).
50. E. Canc̀s and C. Le Bris, Math. Modell. Numer. Anal. 34, 749 (2000).
51. L. Thøgersen, J. Olsen, D. Yeager, P. Jørgensen, P. Saek, and T. Helgaker, J. Chem. Phys. 121, 16 (2004).
52. I. Røeggen, J. Chem. Phys. 126, 204303 (2007).
53. F. B. Van Duijneveldt, IBM Research Report RJ 945, 1971.
54. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
55. M. W. Schmidt and K. Ruedenberg, J. Chem. Phys. 71, 3951 (1979).