Second-order møller-plesset perturbation theory in the condensed phase: An efficient and massively parallel gaussian and plane waves approach

Journal of Chemical Theory and Computation

Volumn 8, Issue 11, 2012, Pages 4177-4188

  Del Ben, Mauro ^a   Hutter, Jürg ^a   Vandevondele, Joost ^b  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84869067990     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct300531w     Document Type: Article

References (90)

1. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622
2. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; McGraw Hill: New York, 1982; pp 350-353.
3. Sun, J.-Q.; Bartlett, R. J. J. Chem. Phys. 1996, 104, 8553-8565
4. Katouda, M.; Nagase, S. J. Chem. Phys. 2010, 133, 184103
5. Izmaylov, A. F.; Scuseria, G. E. Phys. Chem. Chem. Phys. 2008, 10, 3421
6. Ayala, P. Y.; Kudin, K. N.; Scuseria, G. E. J. Chem. Phys. 2001, 115, 9698-9707
7. Pisani, C.; Busso, M.; Capecchi, G.; Casassa, S.; Dovesi, R.; Maschio, L.; Zicovich-Wilson, C.; Schütz, M. J. Chem. Phys. 2005, 122, 094113
8. Marsman, M.; Gruneis, A.; Paier, J.; Kresse, G. J. Chem. Phys. 2009, 130, 184103
9. Gruneis, A.; Marsman, M.; Kresse, G. J. Chem. Phys. 2010, 133, 074107
10. Grimme, S. J. Chem. Phys. 2006, 124, 034108
11. Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309
12. Cremer, D. WIREs Comput. Mol. Sci. 2011, 1, 509-530
13. Saebø, S.; Pulay, P. Annu. Rev. Phys. Chem. 1993, 44, 213-236
14. Pulay, P.; Saebø, S. Theor. Chim. Acta 1986, 69, 357-368
15. Rauhut, G.; Pulay, P.; Werner, H.-J. J. Comput. Chem. 1998, 19, 1241-1254
16. Schütz, M.; Hetzer, G.; Werner, H.-J. J. Chem. Phys. 1999, 111, 5691-5705
17. Hetzer, G.; Schütz, M.; Stoll, H.; Werner, H.-J. J. Chem. Phys. 2000, 113, 9443-9455
18. Saebø, S.; Pulay, P. J. Chem. Phys. 2001, 115, 3975-3983
19. Pisani, C.; Maschio, L.; Casassa, S.; Halo, M.; Schütz, M.; Usvyat, D. J. Comput. Chem. 2008, 29, 2113-2124
20. Maslen, P. Chem. Phys. Lett. 1998, 283, 102-108
21. Maslen, P. E.; Head-Gordon, M. J. Chem. Phys. 1998, 109, 7093-7099
22. Almlöf, J. Chem. Phys. Lett. 1991, 181, 319-320
23. Häser, M.; Almlöf, J. J. Chem. Phys. 1992, 96, 489-494
24. Häser, M. Theor. Chim. Acta 1993, 87, 147-173
25. Ayala, P. Y.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 3660-3671
26. Lambrecht, D. S.; Doser, B.; Ochsenfeld, C. J. Chem. Phys. 2005, 123, 184102
27. Doser, B.; Lambrecht, D. S.; Kussmann, J.; Ochsenfeld, C. J. Chem. Phys. 2009, 130, 064107
28. Feyereisen, M.; Fitzgerald, G.; Komornicki, A. Chem. Phys. Lett. 1993, 208, 359-363
29. Weigend, F. Chem. Phys. Lett. 1998, 294, 143-152
30. Bernholdt, D. E.; Harrison, R. J. J. Chem. Phys. 1998, 109, 1593-1600
31. Werner, H.-J.; Manby, F. R.; Knowles, P. J. J. Chem. Phys. 2003, 118, 8149-8160
32. Maschio, L.; Usvyat, D.; Manby, F. R.; Casassa, S.; Pisani, C.; Schütz, M. Phys. Rev. B 2007, 76, 075101
33. Usvyat, D.; Maschio, L.; Manby, F. R.; Casassa, S.; Schütz, M.; Pisani, C. Phys. Rev. B 2007, 76, 075102
34. Klopper, W.; Manby, F. R.; Ten-No, S.; Valeev, E. F. Int. Rev. Phys. Chem. 2006, 25, 427-468
35. Limaye, A. C.; Gadre, S. R. J. Chem. Phys. 1994, 100, 1303-1307
36. Marquez, A. M.; Dupuis, M. J. Comput. Chem. 1995, 16, 395-404
37. Nielsen, I. M. B.; Seidl, E. T. J. Comput. Chem. 1995, 16, 1301-1313
38. Baker, J.; Pulay, P. J. Comput. Chem. 2002, 23, 1150-1156
39. Ishimura, K.; Pulay, P.; Nagase, S. J. Comput. Chem. 2006, 27, 407-413
40. Katouda, M.; Nagase, S. Int. J. Quantum Chem. 2009, 109, 2121-2130
41. Doser, B.; Lambrecht, D. S.; Ochsenfeld, C. Phys. Chem. Chem. Phys. 2008, 10, 3335
42. Valeev, E. F.; Janssen, C. L. J. Chem. Phys. 2004, 121, 1214-1227
43. Nakao, Y.; Hirao, K. J. Chem. Phys. 2004, 120, 6375-6380
44. Nielsen, I. M. B.; Janssen, C. L. J. Chem. Theory Comput. 2007, 3, 71-79
45. Maschio, L. J. Chem. Theory Comput. 2011, 7, 2818-2830
46. Lippert, G.; Hutter, J.; Parinello, M. Mol. Phys. 1997, 92, 477-488
47. Martinez, T. J.; Carter, E. A. J. Chem. Phys. 1994, 100, 3631-3638
48. Ishimura, K.; Ten-no, S. Theor. Chem. Acc. 2011, 130, 317-321
49. Hirata, S.; Iwata, S. J. Chem. Phys. 1998, 109, 4147-4155
50. The CP2K developers group, CP2K is freely available from: http://www.cp2k.org/, 2012.
51. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103-128
52. Aissing, G.; Monkhorst, H. J. Int. J. Quantum Chem. 1993, 48, 81-89
53. Martyna, G. J.; Tuckerman, M. E. J. Chem. Phys. 1999, 110, 2810-2821
54. Blöchl, P. E. J. Chem. Phys. 1995, 103, 7422-7428
55. Genovese, L.; Deutsch, T.; Neelov, A.; Goedecker, S.; Beylkin, G. J. Chem. Phys. 2006, 125, 074105
56. Lippert, G.; Hutter, J.; Parrinello, M. Theor. Chem. Acc. 1999, 103, 124-140
57. Krack, M.; Parrinello, M. Phys. Chem. Chem. Phys. 2000, 2, 2105-2112
58. VandeVondele, J.; Borstnik, U.; Hutter, J. J. Chem. Theory Comput. 2012, ASAP, DOI: 10.1021/ct200897x.
59. Manuscript in preparation, 2012.
60. MPI, Message Passing Interface, http://www.mpi-forum.org/, 2012.
61. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703-1710
62. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
63. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358-1371
64. Guidon, M.; Schiffmann, F.; Hutter, J.; VandeVondele, J. J. Chem. Phys. 2008, 128, 214104
65. Guidon, M.; Hutter, J.; VandeVondele, J. J. Chem. Theory Comput. 2009, 5, 3010-3021
66. Paier, J.; Diaconu, C. V.; Scuseria, G. E.; Guidon, M.; VandeVondele, J.; Hutter, J. Phys. Rev. B 2009, 80, 174114
67. Maschio, L.; Usvyat, D.; Schütz, M.; Civalleri, B. J. Chem. Phys. 2010, 132, 134706
68. Allen, F. H. Acta Crystallogr., Sect. B: Struct. Sci 2002, 58, 380-388
69. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
70. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
71. Maschio, L.; Civalleri, B.; Ugliengo, P.; Gavezzotti, A. J. Phys. Chem. A 2011, 115, 11179-11186
72. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
73. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
74. Trusler, J. P. M. J. Phys. Chem. Ref. Data 2011, 40, 043105
75. Warshel, A.; Lifson, S. J. Chem. Phys. 1970, 53, 582-594
76. Stoll, H.; Doll, K. J. Chem. Phys. 2012, 136, 074106
77. Usvyat, D.; Civalleri, B.; Maschio, L.; Dovesi, R.; Pisani, C.; Schütz, M. J. Chem. Phys. 2011, 134, 214105
78. Nolan, S. J.; Gillan, M. J.; Alfè, D.; Allan, N. L.; Manby, F. R. Phys. Rev. B 2009, 80, 165109
79. Shepherd, J. J.; Grueneis, A.; Booth, G. H.; Kresse, G.; Alavi, A. Phys. Rev. B 2012, 86, 035111
80. Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem. Phys. Lett. 1998, 286, 243-252
81. Shipman, L. L.; Burgess, A. W.; Scheraga, H. A. J. Phys. Chem. 1976, 80, 52-54
82. Keesom, W.; Kohler, J. Physica 1934, 1, 655-658
83. Curzon, A. Physica 1972, 59, 733
84. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
85. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
86. Grimme, S. J. Chem. Phys. 2003, 118, 9095-9102
87. Jung, Y.; Lochan, R. C.; Dutoi, A. D.; Head-Gordon, M. J. Chem. Phys. 2004, 121, 9793-9802
88. Distasio JR., R. A.; Head-Gordon, M. Mol. Phys. 2007, 105, 1073-1083
89. Hill, J. G.; Platts, J. A. J. Chem. Theory Comput. 2007, 3, 80-85
90. Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985-1993