Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

Journal of Chemical Physics

Volumn 137, Issue 4, 2012, Pages 1085-

  Hohenstein, Edward G ^a,b   Parrish, Robert M ^b,c   Martínez, Todd J ^a,b  

^a STANFORD UNIVERSITY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85010940647     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4732310     Document Type: Article

References (69)

1. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).10.1103/RevModPhys.71.1085
2. G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999).10.1021/jp990629s
3. E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996).10.1063/1.472135
4. C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, and M. C. Payne, J. Chem. Phys. 122, 084119 (2005).10.1063/1.1839852
5. E. Rudberg, E. H. Rubensson, and P. Salek, J. Chem. Theory Comput. 7, 340 (2011).10.1021/ct100611z
6. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999).10.1063/1.478256
7. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 111, 8330 (1999).10.1063/1.480174
8. N. Flocke and R. J. Bartlett, J. Chem. Phys. 121, 10935 (2004).10.1063/1.1811606
9. J. E. Subotnik, A. Sodt, and M. Head-Gordon, J. Chem. Phys. 125, 074116 (2006).10.1063/1.2336426
10. T. F. Hughes, N. Flocke, and R. J. Bartlett, J. Phys. Chem. A 112, 5994 (2008).10.1021/jp800516q
11. H. J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003).10.1063/1.1564816
12. C. D. Sherrill, J. Chem. Phys. 132, 110902 (2010).10.1063/1.3369628
13. J. L. Whitten, J. Chem. Phys. 58, 4496 (1973).10.1063/1.1679012
14. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, Int. J. Quantum Chem. S11, 81 (1977).10.1002/qua.560120813
15. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).10.1063/1.438728
16. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993).10.1016/0009-2614(93)87156-W
17. O. Vahtras, J. Almlof, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993).10.1016/0009-2614(93)89151-7
18. A. P. Rendell and T. J. Lee, J. Chem. Phys. 101, 400 (1994).10.1063/1.468148
19. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002).10.1039/b204199p
20. A. Sodt, J. E. Subotnik, and M. Head-Gordon, J. Chem. Phys. 125, 194109 (2006).10.1063/1.2370949
21. N. H. F. Beebe and J. Linderberg, Int. J. Quantum Chem. 12, 683 (1977).10.1002/qua.560120408
22. I. Roeggen and E. Wisloff-Nilssen, Chem. Phys. Lett. 132, 154 (1986).10.1016/0009-2614(86)80099-9
23. H. Koch, A. S. de Meras, and T. B. Pedersen, J. Chem. Phys. 118, 9481 (2003).10.1063/1.1578621
24. F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 126, 194106 (2007).10.1063/1.2736701
25. R. A. Friesner, J. Chem. Phys. 85, 1462 (1986).10.1063/1.451237
26. J. M. Langlois, R. P. Muller, T. R. Coley, W. A. Goddard, M. N. Ringnalda, Y. Won, and R. A. Friesner, J. Chem. Phys. 92, 7488 (1990).10.1063/1.458184
27. M. N. Ringnalda, M. Belhadj, and R. A. Friesner, J. Chem. Phys. 93, 3397 (1990).10.1063/1.458819
28. R. A. Friesner, Ann. Rev. Phys. Chem. 42, 341 (1991).10.1146/annurev.pc.42.100191.002013
29. T. J. Martinez and E. A. Carter, J. Chem. Phys. 102, 7564 (1995).10.1063/1.469088
30. T. J. Martinez, A. Mehta, and E. A. Carter, J. Chem. Phys. 97, 1876 (1992).10.1063/1.463176
31. T. J. Martinez and E. A. Carter, J. Chem. Phys. 100, 3631 (1994).10.1063/1.466350
32. C. Ko, D. K. Malick, D. A. Braden, R. A. Friesner, and T. J. Martinez, J. Chem. Phys. 128, 104103 (2008).10.1063/1.2834222
33. T. J. Martinez and E. A. Carter, J. Chem. Phys. 98, 7081 (1993).10.1063/1.464751
34. T. J. Martinez and E. A. Carter, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), Vol. 2, pp. 1132.
35. R. A. Friesner, J. Chem. Phys. 86, 3522 (1987).10.1063/1.451955
36. E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, J. M. Turney, and H. F. Schaefer, J. Chem. Phys. 135, 174107 (2011).10.1063/1.3656681
37. R. Polly, H. J. Werner, F. R. Manby, and P. J. Knowles, Mol. Phys. 102, 2311 (2004).10.1080/0026897042000274801
38. Y. S. Jung, R. C. Lochan, A. D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 121, 9793 (2004).10.1063/1.1809602
39. R. C. Lochan, Y. Jung, and M. Head-Gordon, J. Phys. Chem. A 109, 7598 (2005).10.1021/jp0514426
40. G. E. Scuseria, T. M. Henderson, and D. C. Sorensen, J. Chem. Phys. 129, 231101 (2008).10.1063/1.3043729
41. A. Hesselmann, J. Chem. Phys. 128, 144112 (2008).10.1063/1.2905808
42. M. Pitonak and A. Hesselmann, J. Chem. Theory Comput. 6, 168 (2010).10.1021/ct9005882
43. H. Sambe and R. H. Felton, J. Chem. Phys. 62, 1122 (1975).10.1063/1.430555
44. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).10.1016/0009-2614(94)01128-1
45. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 253, 268 (1996).10.1016/0009-2614(96)00175-3
46. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 248, 482 (1996).10.1016/0009-2614(95)01351-2
47. F. L. Hitchcock, J. Math. Phys. 6, 164 (1927).
48. F. L. Hitchcock, J. Math. Phys. 7, 39 (1927).
49. L. R. Tucker, Psychometrika 31, 279 (1966).10.1007/BF02289464
50. J. D. Carroll and J. J. Chang, Psychometrika 35, 283 (1970).10.1007/BF02310791
51. R. A. Harshman, UCLA Working Papers in Phonetics 16, 1 (1970).
52. C. J. Appellof and E. R. Davidson, Anal. Chem. 53, 2053 (1981).10.1021/ac00236a025
53. T. G. Kolda and B. W. Bader, SIAM Rev. 51, 455 (2009).10.1137/07070111X
54. B. N. Khoromskij, V. Khoromskaia, S. R. Chinnamsetty, and H. J. Flad, J. Comput. Phys. 228, 5749 (2009).10.1016/j.jcp.2009.04.043
55. F. Bell, D. S. Lambrecht, and M. Head-Gordon, Mol. Phys. 108, 2759 (2010).10.1080/00268976.2010.523713
56. U. Benedikt, A. A. Auer, M. Espig, and W. Hackbusch, J. Chem. Phys. 134, 054118 (2011).10.1063/1.3514201
57. A. K. Smilde, R. Bro, and P. Geladi, Multi-way analysis with applications in the chemical sciences. (Wiley, Chichester, West Sussex, England/Hoboken, NJ, 2004).
58. M. Haser and J. Almlof, J. Chem. Phys. 96, 489 (1992).10.1063/1.462485
59. J. Almlof, Chem. Phys. Lett. 181, 319 (1991).10.1016/0009-2614(91)80078-C
60. D. Braess and W. Hackbusch, IMA J. Numer. Anal. 25, 685 (2005).10.1093/imanum/dri015
61. A. Takatsuka, S. Ten-no, and W. Hackbusch, J. Chem. Phys. 129, 044112 (2008).10.1063/1.2958921
62. J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leninger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, WIREs Comp. Mol. Sci. 2, 556 (2012).10.1002/wcms.93
63. See supplementary material at http://dx.doi.org/10.1063/1.4732310 E-JCPSA6-137-054226 for geometries of alkanes and water clusters used in Figures 1 and 2, as well as detailed energetic data (MP2 and MP3 energies for THC-DF, DF, and standard approaches).
64. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).10.1063/1.456153
65. F. Weigend, A. Kohn, and C. Hattig, J. Chem. Phys. 116, 3175 (2002).10.1063/1.1445115
66. F. Weigend, M. Haser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998).10.1016/S0009-2614(98)00862-8
67. C. Moller and M. S. Plesset, Phys. Rev. 46, 0618 (1934).10.1103/PhysRev.46.618
68. R. J. Bartlett and D. M. Silver, J. Chem. Phys. 62, 3258 (1975).10.1063/1.430878
69. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem. S10, 1 (1976).10.1002/qua.560100802