Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

Journal of Chemical Physics

Volumn 132, Issue 3, 2010, Pages

  Deprince III, A Eugene ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; COMPUTATIONAL COSTS; CORRELATION ENERGY; ELECTRONIC CORRELATION; HYDROGEN-ABSTRACTION; HYDROXYUREA; HYDROXYUREA DERIVATIVES; MOLECULAR FRAGMENTS; MOLECULAR SYSTEMS; OPEN-SHELL; QUANTUM SYSTEM; REDUCED-DENSITY-MATRIX; SICKLE-CELL ANEMIA; SPATIAL LOCALITY; SYSTEM SIZE; TWO-ELECTRON REDUCED-DENSITY-MATRIX (2-RDM); WATER CLUSTER;

ABSTRACTING; ACETYLENE; CLUSTER COMPUTING; ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; HYDROGEN; MOLECULES; QUANTUM ELECTRONICS; QUANTUM OPTICS;

ELECTRONS;

EID: 77954190630     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3283052     Document Type: Article

References (51)

1. Reduced-Density-Matrix Mechanics: With Application to Many-electron Atoms and Molecules, Advances in Chemical Physics, edited by, D. A. Mazziotti, (Wiley, New York, 2007), Vol. 134.
2. A. J. Coleman, Rev. Mod. Phys. 0034-6861 35, 668 (1963). 10.1103/RevModPhys.35.668
3. C. Garrod and J. Percus, J. Math. Phys. 0022-2488 5, 1756 (1964). 10.1063/1.1704098
4. J. E. Harriman, Phys. Rev. A 1050-2947 30, 19 (1984). 10.1103/PhysRevA.30.19
5. A. J. Coleman and V. I. Yukalov, Reduced Density Matrices: Coulson's Challenge (Springer-Verlag, New York, 2000).
6. D. A. Mazziotti, Phys. Rev. Lett. 0031-9007 93, 213001 (2004) 10.1103/PhysRevLett.93.213001; D. A. Mazziotti, J. Chem. Phys. 0021-9606 121, 10957 (2004). 10.1063/1.1810134
7. D. A. Mazziotti, Phys. Rev. A 1050-2947 74, 032501 (2006). 10.1103/PhysRevA.74.032501 (Pubitemid 44330449)
8. D. A. Mazziotti, Acc. Chem. Res. 0001-4842 39, 207 (2006). 10.1021/ar050029d
9. G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 0021-9606 126, 024105 (2007). 10.1063/1.2423008 (Pubitemid 46105649)
10. Z. Zhao, B. J. Braams, H. Fukuda, M. L. Overton, and J. K. Percus, J. Chem. Phys. 0021-9606 120, 2095 (2004). 10.1063/1.1636721
11. E. Canc̀s, G. Stoltz, and M. J. Lewin, J. Chem. Phys. 0021-9606 125, 064101 (2006). 10.1063/1.2222358
12. D. A. Mazziotti, Phys. Rev. Lett. 0031-9007 97, 143002 (2006). 10.1103/PhysRevLett.97.143002 (Pubitemid 44522671)
13. D. A. Mazziotti, Phys. Rev. A 1050-2947 75, 022505 (2007) 10.1103/PhysRevA.75.022505; D. A. Mazziotti, J. Chem. Phys. 0021-9606 126, 184101 (2007) 10.1063/1.2723115; D. A. Mazziotti, J. Phys. Chem. A 1089-5639 111, 12635 (2007) 10.1021/jp076097u; D. A. Mazziotti, Phys. Rev. A 1050-2947 76, 052502 (2007) 10.1103/PhysRevA.76.052502; D. A. Mazziotti, J. Phys. Chem. A 1089-5639 112, 13684 (2008). 10.1021/jp807978a
14. J. J. Foley IV, A. E. Rothman, and D. A. Mazziotti, J. Chem. Phys. 0021-9606 130, 184112 (2009). 10.1063/1.3129922
15. G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 1050-2947 80, 022507 (2009). 10.1103/PhysRevA.80.022507
16. C. Valdemoro, L. M. Tel, D. R. Alcoba, and E. Ṕrez-Romero, Theor. Chem. Acc. 1432-881X 118, 503 (2007). 10.1007/s00214-007-0337-z
17. C. Valdemoro, L. M. Tel, E. E. Ṕrez-Romero, and D. R. Alcoba, Int. J. Quantum Chem. 0020-7608 108, 1090 (2008). 10.1002/qua.21576 (Pubitemid 351378791)
18. D. A. Mazziotti, Phys. Rev. A 1050-2947 57, 4219 (1998). 10.1103/PhysRevA.57.4219
19. F. Colmenero and C. Valdemoro, Phys. Rev. A 1050-2947 47, 979 (1993). 10.1103/PhysRevA.47.979
20. H. Nakatsuji and K. Yasuda, Phys. Rev. Lett. 0031-9007 76, 1039 (1996). 10.1103/PhysRevLett.76.1039
21. C. Kollmar, J. Chem. Phys. 0021-9606 125, 084108 (2006). 10.1063/1.2336210 (Pubitemid 44320042)
22. A. E. DePrince III and D. A. Mazziotti, Phys. Rev. A 1050-2947 76, 042501 (2007). 10.1103/PhysRevA.76.042501 (Pubitemid 47531654)
23. A. E. DePrince III, E. Kamarchik, and D. A. Mazziotti, J. Chem. Phys. 0021-9606 128, 234103 (2008). 10.1063/1.2937454
24. A. E. DePrince III and D. A. Mazziotti, J. Phys. Chem. B 1089-5647 112, 16158 (2008). 10.1021/jp805752f
25. D. A. Mazziotti, Phys. Rev. Lett. 0031-9007 101, 253002 (2008). 10.1103/PhysRevLett.101.253002
26. A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 0021-9606 130, 164109 (2009). 10.1063/1.3116789
27. W. Meyer, J. Chem. Phys. 0021-9606 64, 2901 (1976). 10.1063/1.432551
28. P. Pulay, Chem. Phys. Lett. 0009-2614 100, 151 (1983). 10.1016/0009-2614(83)80703-9
29. S. Saebo and P. Pulay, Annu. Rev. Phys. Chem. 0066-426X 44, 213 (1993). 10.1146/annurev.pc.44.100193.001241
30. S. Saebø and P. Pulay, Chem. Phys. Lett. 0009-2614 113, 13 (1985). 10.1016/0009-2614(85)85003-X
31. S. Saebø and P. Pulay, J. Chem. Phys. 0021-9606 115, 3975 (2001). 10.1063/1.1389291 (Pubitemid 32841399)
32. J. W. Boughton and P. Pulay, J. Comput. Chem. 0192-8651 14, 736 (1993). 10.1002/jcc.540140615
33. J. E. Subotnik, A. D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 0021-9606 123, 114108 (2005) 10.1063/1.2033687; J. E. Subotnik and M. Head-Gordon, J. Phys.: Condens. Matter 0953-8984 20, 294211 (2008). 10.1088/0953-8984/20/29/ 294211
34. C. Hampel and H. -J. Werner, J. Chem. Phys. 0021-9606 104, 6286 (1996) 10.1063/1.471289; M. Schütz, G. Hetzer, and H. -J. Werner, J. Chem. Phys. 0021-9606 111, 5691 (1999). 10.1063/1.479957
35. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 0021-9606 110, 3660 (1999) 10.1063/1.478256; G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 0021-9606 111, 8330 (1999). 10.1063/1.480174
36. N. Flocke and R. J. Bartlett, J. Chem. Phys. 0021-9606 121, 10935 (2004). 10.1063/1.1811606 (Pubitemid 40020631)
37. S. Li, J. Ma, and Y. Jiang, J. Comput. Chem. 0192-8651 23, 238 (2002).
38. S. Li, J. Shen, W. Li, and Y. Jiang, J. Chem. Phys. 0021-9606 125, 074109 (2006). 10.1063/1.2244566 (Pubitemid 44267411)
39. W. Li, S. Li, and Y. Jiang, J. Phys. Chem. A 1089-5639 111, 2193 (2007). 10.1021/jp067721q (Pubitemid 46543220)
40. W. Li, P. Piecuch, and J. R. Gour, AIP Conf. Proc. 0094-243X 1102, 68 (2009). 10.1063/1.3108393
41. W. Li, P. Piecuch, J. R. Gour, and S. Li, J. Chem. Phys. 0021-9606 131, 114109 (2009). 10.1063/1.3218842
42. M. H. Steinberg, F. Barton, O. Castro, C. H. Pegelow, S. K. Ballas, A. Kutlar, E. Orringer, R. Bellevue, N. Olivieri, J. Eckman, M. Varma, G. Ramirez, B. Adler, W. Smith, T. Carlos, K. Ataga, L. DeCastro, C. Bigelow, Y. Saunthararajah, M. Telfer, E. Vichinsky, S. Claster, S. Shurin, K. Bridges, M. Waclawiw, D. Bonds, and M. Terrinet, JAMA, J. Am. Med. Assoc. 0098-7484 289, 1645 (2003). 10.1001/jama.289.13.1645 (Pubitemid 37430269)
43. B. A. Rohrman and D. A. Mazziotti, J. Phys. Chem. A 1089-5639 109, 13392 (2005).
44. Y. H. Hu and E. Ruckenstein, J. Phys. Chem. B 1089-5647 111, 5040 (2007). 10.1021/jp071488u (Pubitemid 46854486)
45. S. F. Boys, Rev. Mod. Phys. 0034-6861 32, 296 (1960). 10.1103/RevModPhys.32.296
46. J. Pipek and P. G. Mezey, J. Chem. Phys. 0021-9606 90, 4916 (1989). 10.1063/1.456588
47. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, Jr., J. Comput. Chem. 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
48. R. A. Kendall, E. Apr̀, D. E. Bernholdt, E. J. Bylaska, M. Dupuis, G. I. Fann, R. J. Harrison, J. Ju, J. A. Nichols, J. Nieplocha, T. P. Straatsma, T. L. Windus, and A. T. Wong, Comput. Phys. Commun. 0010-4655 128, 260 (2000). 10.1016/S0010-4655(00)00065-5
49. GAUSSIAN 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian, Inc., Wallingford CT, 2004.
50. T. H. Dunning, Jr. and P. J. Hay, in Methods of Electronic Structure Theory, edited by, H. F. Schaeffer III, (Plenum, New York, 1977), Vol. 2.
51. J. Huang, Z. Zou, D. B. Kim-Shapiro, S. K. Ballas, and S. B. King, J. Med. Chem. 0022-2623 46, 3748 (2003). 10.1021/jm0301538 (Pubitemid 36988660)