Select-divide-and-conquer method for large-scale configuration interaction

Journal of Chemical Physics

Volumn 125, Issue 1, 2006, Pages

  Bunge, Carlos F ^a   Carbó Dorca, Ramon ^b  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONS; PROBLEM SOLVING; RANDOM ACCESS STORAGE; VARIATIONAL TECHNIQUES;

CONFIGURATION INTERACTION (CI); CORRELATION ORBITALS; MATRIX ELEMENT EVALUATION; SELECT DIVIDE AND CONQUER METHOD;

LARGE SCALE SYSTEMS;

EID: 33745788124     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2207621     Document Type: Article

References (48)

1. I. Lindgren and J. Morrison, Atomic Many-Body Theory (Springer-Verlag, Berlin, 1986).
2. W. Kohn, Rev. Mod. Phys. 71, 1253 (1999).
3. H. F. Schaefer III, The Electronic Structure of Atoms and Molecules (Addison Wesley, Reading, MA, 1972).
4. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, New York, 1973).
5. F. E. Harris, H. J. Monkhorst, and D. L. Freeman, Algebraic and Diagrammatic Methods in Many-Fermion Theory (Oxford University Press, New York, 1992).
6. M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, J. Chem. Phys. 114, 8282 (2001).
7. S. R. White and R. L. Martin, J. Chem. Phys. 110, 4127 (1999).
8. H. Nakatsuji, J. Chem. Phys. 113, 2949 (2000).
9. H. Nakatsuji and E. R. Davidson, J. Chem. Phys. 115, 2000 (2001).
10. D. A. Mazziotti, J. Chem. Phys. 121, 10957 (2004).
11. C. D. Sherrill and H. F. Schaefer III, in Advances in Quantum Chemistry, edited by P.-O. Löwdin (Academic, New York, 1999), Vol. 34, p. 143.
12. C. F. Bunge, J. Chem. Phys. 124, 014107 (2006), preceding paper.
13. J. L. Whitten and M. Hackmeyer, J. Chem. Phys. 51, 5584 (1969).
14. M. Hackmeyer and J. L. Whitten, J. Chem. Phys. 54, 3739 (1971).
15. L. R. Kahn, P. J. Hay, and I. Shavitt, J. Chem. Phys. 61, 3530 (1974).
16. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974).
17. H.-J. Werner, in Advances in Chemical. Physics, edited by K. P. Lawley (Wiley, New York, 1987), Vol. 69, pp. 1-62.
18. R. Shepard, in Advances in Chemical Physics, edited by K. P. Lawley (Wiley, New York, 1987), Vol. 69, pp. 63-200.
19. B. O. Roos, in Advances in Chemical Physics, edited by K. P. Lawley (Wiley, New York, 1987), pp. 399-445.
20. J. Olsen, B. O. Roos, P. Jorgensen, and H. J. A. Jensen, J. Chem. Phys. 89, 2185 (1988).
21. M. W. Schmidt and M. S. Gordon, Annu. Rev. Phys. Chem. 49, 233 (1998).
22. E. R. Davidson, J. Comput. Phys. 15, 87 (1975).
23. E. R. Davidson, Comput. Phys. 7, 519 (1994).
24. P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 111, 315 (1984).
25. R. Shepard, I. Shavitt, and H. Lischka, J. Comput. Chem. 23, 1121 (2002).
26. J. Bofill, J. Comput. Chem. 13, 101 (1999).
27. P.-O. Löwdin, Phys. Rev. 97, 1474 (1955).
28. P.-O. Löwdin and H. Shull, Phys. Rev. 101, 1730 (1956).
29. C. Angeli, C. J. Calzada, R. Cimiraglia, S. Evangelisti, V. Gvihery, T. Leininger, J.-P. Malriev, D. Maynau, J. V. Pitarch Ruiz, and M. Sparta, Mol. Phys. 101, 1389 (2003).
30. A. Bunge, J. Chem. Phys. 53, 20 (1970).
31. E. P. Wigner, Group Theory (Academic, New York, 1959).
32. A. V. Bunge, C. F. Bunge, R. Jáuregui, and G. Cisneros, Comput. Chem. (Oxford) 13, 201 (1989).
33. O. Jitrik and C. F. Bunge, Phys. Rev. A 56, 2614 (1997).
34. R. E. Brown, Ph.D. thesis, Department of Chemistry, Indiana University, 1967.
35. E. Rossi, G. L. Bendazzoli, S. Evangelisti, and D. Maynau, Chem. Phys. Lett. 310, 530 (1999).
36. R. K. Nesbet, Phys. Rev. 109, 632 (1958).
37. P.-O. Löwdin, J. Math. Phys. 3, 1171 (1962).
38. C. F. Bunge, R. Jáuregui, and E. Ley-Koo, Can. J. Phys. 76, 421 (1998).
39. H. F. Schaefer III (personal communication).
40. W. Kutzelnigg, in Modern Theoretical Chemistry, edited by H. F. Schaefer III (Plenum, New York, 1977), Vol. 3, p. 129.
41. I. Shavitt, in Modern Theoretical Chemistry, edited by H. F. Schaefer III (Plenum, New York, 1977), Vol. 3, p. 189.
42. E. Besalú and R. Carbó-Dorca, J. Math. Chem. 10, 100 (1998).
43. W. Meyer, in Modern Theoretical Chemistry, edited by H. F. Schaefer III (Plenum, New York, 1977), Vol. 3, pp. 413-446.
44. P. Claverie, S. Diner, and J.-P. Malrieu, Int. J. Quantum Chem. 1, 751 (1967).
45. Z. Gershgorn and I. Shavitt, Int. J. Quantum Chem. 2, 751 (1968).
46. Z. Rudzikas, Theoretical Atomic Spectroscopy (Cambridge University Press, Cambridge, 1997).
47. P. Stampfuß and W. Wenzel, J. Chem. Phys. 122, 024110 (2005).
48. Z. Gan and R. J. Harrison, presented at Supercomputing 2005, November 2005 (unpublished); http://sc05.supercomputing.org