Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation

Journal of Chemical Physics

Volumn 139, Issue 18, 2013, Pages

  Neuscamman, Eric ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION; COMPLETE ACTIVE SPACE; COUPLED-CLUSTER THEORY; PERTURBATION THEORY; QUANTUM MONTE CARLO; STRONG CORRELATION; STRONG ELECTRON CORRELATIONS; VARIATIONAL ENERGIES;

CLUSTER ANALYSIS; ELECTRON CORRELATIONS;

NUMERICAL METHODS;

EID: 84903362682     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4829536     Document Type: Article

References (52)

1. R. J. Bartlett and M. Musiał, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291
2. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (John Wiley Sons, Ltd., West Sussex, England, 2000).
3. S. R. White, Phys. Rev. Lett. 69, 2863 (1992). 10.1103/PhysRevLett.69. 2863
4. G. K.-L. Chan, Prog. Theor. Chem. Phys. 18, 49 (2008). 10.1007/978-1-4020-8707-3-4
5. O. Legeza, J. Röder, and B. A. Hess, Mol. Phys. 101, 2019 (2003). 10.1080/0026897031000155625
6. Y. Kurashige, G. K.-L. Chan, and T. Yanai, Nat. Chem. 5, 660 (2013). 10.1038/nchem.1677
7. D. I. Lyakh, M. Musiał, V. F. Lotrich, and R. J. Bartlett, Chem. Rev. 112, 182 (2012). 10.1021/cr2001417
8. T. Yanai, Y. Kurashige, E. Neuscamman, and G. K.-L. Chan, J. Chem. Phys. 132, 024105 (2010). 10.1063/1.3275806
9. E. Neuscamman, T. Yanai, and G. K.-L. Chan, Int. Rev. Phys. Chem. 29, 231 (2010). 10.1080/01442351003620540
10. M. Hanauer and A. Köhn, J. Chem. Phys. 134, 204111 (2011). 10.1063/1.3592786
11. M. Hanauer and A. Köhn, J. Chem. Phys. 136, 204107 (2012). 10.1063/1.4718700
12. D. Kats and F. R. Manby, J. Chem. Phys. 139, 021102 (2013). 10.1063/1.4813481
13. J. B. Robinson and P. J. Knowles, J. Chem. Phys. 136, 054114 (2012). 10.1063/1.3680560
14. J. B. Robinson and P. J. Knowles, J. Chem. Theory Comput. 8, 2653 (2012). 10.1021/ct300416b
15. Q. Wu, C.-L. Cheng, and T. V. Voorhis, J. Chem. Phys. 127, 164119 (2007). 10.1063/1.2800022
16. Q. Wu, B. Kaduk, and T. V. Voorhis, J. Chem. Phys. 130, 034109 (2009). 10.1063/1.3059784
17. G. E. Scuseria, C. A. Jiménez-Hoyos, T. M. Henderson, K. Samanta, and J. K. Ellis, J. Chem. Phys. 135, 124108 (2011). 10.1063/1.3643338
18. C. A. Jiménez-Hoyos, T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria, J. Chem. Phys. 136, 164109 (2012). 10.1063/1.4705280
19. G. H. Booth, A. J. W. Thom, and A. Alavi, J. Chem. Phys. 131, 054106 (2009). 10.1063/1.3193710
20. D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 132, 041103 (2010). 10.1063/1.3302277
21. B. Cooper and P. J. Knowles, J. Chem. Phys. 133, 234102 (2010). 10.1063/1.3520564
22. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). 10.1103/RevModPhys.73.33
23. M. J. Gillan, F. R. Manby, M. D. Towler, and D. Alfè, J. Chem. Phys. 136, 244105 (2012). 10.1063/1.4730035
24. M. Dubecký, J. Chem. Theory Comput. 9, 4287 (2013). 10.1021/ct4006739
25. M. C. Gutzwiller, Phys. Rev. Lett. 10, 159 (1963). 10.1103/PhysRevLett. 10.159
26. E. Neuscamman, Phys. Rev. Lett. 109, 203001 (2012). 10.1103/PhysRevLett. 109.203001
27. H. J. Changlani, J. M. Kinder, C. J. Umrigar, and G. K.-L. Chan, Phys. Rev. B 80, 245116 (2009). 10.1103/PhysRevB.80.245116
28. E. Neuscamman, H. Changlani, J. Kinder, and G. K.-L. Chan, Phys. Rev. B 84, 205132 (2011). 10.1103/PhysRevB.84.205132
29. F. Mezzacapo, N. Schuch, M. Boninsegni, and J. I. Cirac, New J. Phys. 11, 083026 (2009). 10.1088/1367-2630/11/8/083026
30. K. H. Marti, B. Bauer, M. Reiher, M. Troyer, and F. Verstraete, New J. Phys. 12, 103008 (2010). 10.1088/1367-2630/12/10/103008
31. V. N. Staroverov and G. E. Scuseria, J. Chem. Phys. 117, 11107 (2002). 10.1063/1.1523060
32. M. Casula and S. Sorella, J. Chem. Phys. 119, 6500 (2003). 10.1063/1.1604379
33. M. Casula, C. Attaccalite, and S. Sorella, J. Chem. Phys. 121, 7110 (2004). 10.1063/1.1794632
34. E. Neuscamman, " The Jastrow antisymmetric geminal power in Hilbert space: Theory, benchmarking, and application to a novel transition state.," J. Chem. Phys. (to be published); e-print arXiv:1308.5297. 10.1063/1.4829835
35. M. Nooijen and V. Lotrich, J. Chem. Phys. 113, 4549 (2000). 10.1063/1.1288912
36. J. Yang, G. K.-L. Chan, F. R. Manby, M. Schütz, and H.-J. Werner, J. Chem. Phys. 136, 144105 (2012). 10.1063/1.3696963
37. S. Sæbø and P. Pulay, Chem. Phys. Lett. 113, 13 (1985). 10.1016/0009-2614(85)85003-X
38. A. G. Taube and R. J. Bartlett, J. Chem. Phys. 128, 164101 (2008). 10.1063/1.2902285
39. A. Landau, K. Khistyaev, S. Dolgikh, and A. I. Krylov, J. Chem. Phys. 132, 014109 (2010). 10.1063/1.3276630
40. A. Hansen, D. G. Liakos, and F. Neese, J. Chem. Phys. 135, 214102 (2011). 10.1063/1.3663855
41. E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, and T. J. Martinez, J. Chem. Phys. 137, 221101 (2012). 10.1063/1.4768241
42. J. Nocedal, Math. Comput. 35, 773 (1980). 10.1090/S0025-5718-1980- 0572855-7
43. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Hennig, Phys. Rev. Lett. 98, 110201 (2007). 10.1103/PhysRevLett.98.110201
44. J. Toulouse and C. J. Umrigar, J. Chem. Phys. 128, 174101 (2008). 10.1063/1.2908237
45. A. Griewank and A. Walther, Evaluating Derivatives, Principles and Techniques of Algorithmic Differentiation, 2nd ed. (Society for Industrial and Applied Mathematics, Philadelphia, 2008).
46. C. Filippi and C. J. Umrigar, Phys. Rev. B 61, R16291 (2000). 10.1103/PhysRevB.61.R16291
47. T. D. Crawford, J. Comput. Chem. 28, 1610 (2007). 10.1002/jcc.20573
48. Y. Shao, Phys. Chem. Chem. Phys. 8, 3172 (2006). 10.1039/b517914a
49. A. Krylov and P. Gill, WIREs Comput. Mol. Sci. 3, 317 (2013). 10.1002/wcms.1122
50. H.-J. Werner, MOLPRO, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
51. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972). 10.1063/1.1677527
52. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969). 10.1063/1.1672392