Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition

International Journal of Quantum Chemistry

Volumn 108, Issue 6, 2007, Pages 1090-1096

  Valdemoro, C ^a   Tel, L M ^b   Perez Romero E ^b   Alcoba, D R ^c  

^a INSTITUTO DE MATEMÁTICAS Y FÍSICA FUNDAMENTAL   (Spain)

^b UNIVERSITY OF SALAMANCA   (Spain)

^c UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

Antihermitian contracted Schr dinger equation; Contracted Schr dinger equation; Correlation matrix; Electronic correlation effects; Reduced density matrix

Indexed keywords

ACTIVATION ENERGY; CORRELATION METHODS;

ANTIHERMITIAN CONTRACTED SCHRÖDINGER EQUATION; CONTRACTED SCHRODINGER EQUATION; CORRELATION MATRIX; ELECTRONIC CORRELATION EFFECTS; REDUCED DENSITY MATRIX;

SCHRODINGER EQUATION;

EID: 40749153948     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21576     Document Type: Article

References (57)

1. Dirac, P. A. M. Proc Cambridge Philos Soc 1931, 27, 240.
2. Husimi, K. Proc Phys Soc Jpn 1940, 22, 264.
3. Mayer, J. E. Phys Rev 1955, 100, 1579.
4. Löwdin, P. O. Phys Rev 1955, 97, 1474.
5. McWeeny, R. Proc R Soc A 1955, 235, 496.
6. Coleman, A. J. Rev Mod Phys A 1963, 45, 4462.
7. Garrod, C.; Percus, J. K. J Math Phys 1964, 5, 1756.
8. Davidson, E. R. Reduced Density Matrices in Quantum Chemistry; Academic Press, London, 1976.
9. Erdahl, R.; Smith, V., Eds. In Proceedings of the A. J. Coleman Symposium, Kingston, Ontario, 1985, Reidel, Dordrecht, 1987.
10. Cioslowsky, J., Ed. Many-Electron Densities and Reduced Density Matrices; Kluwer: Boston, 2000.
11. Coleman, A. J.; Yukalov, V. I. Reduced Density Matrices: Coulson's Challenge; Springer: New York, 2000.
12. Mazziotti, D. A., Ed. Adv Chem Phys 2007, 134; Wiley: New York.
13. Cohen, L.; Frishberg, C. Phys Rev A 1976, 13, 927.
14. Cohen, L.; Frishberg, C. J Chem Phys 1976, 65, 4234.
15. Nakatsuji, H. Phys Rev A 1976, 14, 41.
16. Valdemoro, C. Anales de Física A 1983, 79, 98.
17. Valdemoro, C. In Proceedings of the A. J. Coleman Symposium, Kingston, Ontario, 1985; Erdahl, R., Smith, V., Eds.; Reidel, Dordrecht, 1987, p 275.
18. Colmenero, F.; Perez del Valle, C.; Valdemoro, C. Phys Rev A 1993, 47, 971.
19. Colmenero, F.; Valdemoro, C. Phys Rev A 1993, 47, 979.
20. Valdemoro, C. Phys Rev A 1992, 45, 4462.
21. Colmenero, F.; Valdemoro, C. Int J Quantum Chem 1994, 51, 369.
22. Nakatsuji, H.; Yasuda, K. Phys Rev Lett 1996, 76, 1039.
23. Yasuda, K.; Nakatsuji, H. Phys Rev A 1997, 56, 2648.
24. Nakatsuji, H. In Many-Electron Densities and Reduced Density Matrices; Cioslowsky, J., Ed.; Kluwer: Dordrecht, 2000.
25. Nakata, M.; Ehara, M.; Yasuda, K.; Nakatsuji, H. J Chem Phys 2000, 112, 8772.
26. Mazziotti, D. A. Phys Rev A 1998, 57, 4219.
27. Mazziotti, D. A. Chem Phys Lett 1998, 289, 419.
28. Mazziotti, D. A. Int J Quantum Chem 1998, 70, 557.
29. Mazziotti, D. A. Phys Rev A 1999, 60, 3618.
30. Mazziotti, D. A. Chem Phys Lett 2000, 326, 212.
31. Herbert, J. M.; Harriman, J. E. Phys Rev A 2002, 65, 022511.
32. Herbert, J. M.; Harriman, J. E. J Chem Phys 2002, 117, 7464.
33. Yasuda, K. Phys Rev A 1999, 59, 4133.
34. Valdemoro, C.; Tel, L. M.; Alcoba, D. R.; Perez-Romero, E.; Casquero, F. J. Int J Quantum Chem 2002, 90, 1555.
35. Alcoba, D. R.; Valdemoro, C. Phys Rev A 2001, 64, 062105.
36. Valdemoro, C.; Tel, L. M.; Pérez-Romero, E. Adv Quantum Chem, 1997, 28, 33.
37. Valdemoro, C.; de Lara-Castells, M. P.; Pérez-Romero, E.; Tel, L. M. Adv Quantum Chem 1999, 31, 37.
38. Valdemoro, C.; Tel, L. M.; Perez-Romero, E. Phys Rev A 2000, 61, 032507.
39. Valdemoro, C.; Tel, L. M.; Pérez-Romero, E. In Many-Electron Densities and Reduced Density Matrices; Cioslowsky, J., Ed.; Kluwer: Dordrecht, 2000.
40. Valdemoro, C.; Alcoba, D. R.; Tel, L. M. Int J Quantum Chem 2003, 93, 212.
41. Alcoba, D. R.; Casquero, F. J.; Tel, L. M.; Perez-Romero, E.; Valdemoro, C. Int J Quantum Chem 2005, 102, 620.
42. Tel, L. M.; Pérez-Romero, E.; Valdemoro, C.; Casquero, F. J. Int J Quantum Chem 2001, 82, 131.
43. Valdemoro, C. In Adv Chem Phys, Mazziotti, D. A., Ed.; Wiley: New York, 2007, 134, 121.
44. Alcoba, D. R. In Adv Chem Phys, Mazziotti, D. A., Ed.; Wiley, New York, 2007, 134, 205.
45. Alcoba, D. R. Phys Rev A 2002, 65, 032519.
46. Mazziotti, D. A. Phys Rev Lett 2006, 97, 142002.
47. Mazziotti, D. A. Phys Rev A 2007, 75, 022505.
48. Mazziotti, D. A. J Chem Phys 2007, 126, 184101.
49. Valdemoro, C.; Tel, L. M.; Alcoba, D. R.; Pérez-Romero, E. Theor Chem Ace 2007, 118, 503.
50. Hirschfelder, J. O. J Chem Phys 1960, 33, 1462.
51. Epstein, S. T. The Variational Method in Quantum Chemistry; Academic Press: New York, 1974.
52. Aslangul, C.; Constanciel, R.; Daudel, R.; Esnault, L.; Ludefta, E. V. Int J Quantum Chem 1974, 8, 499.
53. Harriman, J. E. Phys Rev A 1979, 19, 1893.
54. (a) Kutzelnigg, W. Chem Phys Lett 1979, 64, 383;
55. (b) Kutzelnigg, W.; Mukherjee, D. Chem Phys Lett 2000, 317, 567.
56. Fernández, F. M.; Castro, E. A. Theor Chim Acta (Berl) 1981, 59, 87.
57. Esnault, L. Application du Formalisme des Opérateurs Densité Réduits à la Recherche des Fonctions d'Onde Atomiques et Moléculaires, These Univ. Paris IV, 1974.