Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Parrish, Robert M ^a   Sherrill, C David ^a   Hohenstein, Edward G ^b,c   Kokkila, Sara I L ^b,c   Martínez, Todd J ^b,c  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b STANFORD UNIVERSITY   (United States)

^c SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NUMERICAL METHODS; TENSORS;

COUPLED-CLUSTER SINGLES AND DOUBLES; ELECTRON REPULSION INTEGRALS; LEAST SQUARE;

LEAST SQUARES APPROXIMATIONS;

EID: 84904799492     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4876016     Document Type: Article

References (41)

1. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
2. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
3. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).
4. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993).
5. O. Vahtras, J. Almlof, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993).
6. N. H. F. Beebe and J. Linderberg, Int. J. Quantum Chem. 12, 683 (1977).
7. I. Roeggen and E. Wisloff-Nilssen, Chem. Phys. Lett. 132, 154 (1986).
8. H. Koch, A. S. de Meras, and T. B. Pedersen, J. Chem. Phys. 118, 9481 (2003).
9. A. P. Rendell and T. J. Lee, J. Chem. Phys. 101, 400 (1994).
10. R. A. Friesner, Chem. Phys. Lett. 116, 39 (1985).
11. R. A. Friesner, Annu. Rev. Phys. Chem. 42, 341 (1991).
12. T. J. Martinez and E. A. Carter, Modern Electronic Structure Theory (World Scientific Publishing, Singapore, 1995), Vol. 2, pp. 1132-1165.
13. F. Neese, F. Wennmohs, A. Hansen, and U. Becker, Chem. Phys. 356, 98 (2009).
14. E. G. Hohenstein, R. M. Parrish, and T. J. Martinez, J. Chem. Phys. 137, 044103 (2012).
15. R. M. Parrish, E. G. Hohenstein, T. J.Martinez, and C. D. Sherrill, J. Chem. Phys. 137, 224106 (2012).
16. F. Bell, D. Lambrecht, and M. Head-Gordon, Mol. Phys. 108, 2759 (2010).
17. U. Benedikt, K.-H. Bohm, and A. A. Auer, J. Chem. Phys. 139, 224101 (2013).
18. E. G. Hohenstein, R.M. Parrish, C. D. Sherrill, and T. J.Martinez, J. Chem. Phys. 137, 221101 (2012).
19. S. Saebo and P. Pulay, Chem. Phys. Lett. 113, 13 (1985).
20. C. Hampel and H. Werner, J. Chem. Phys. 104, 6286 (1996).
21. Z. Rolik, L. Szegedy, I. Ladjanszki, B. Ladoczki, and M. Kallay, J. Chem. Phys. 139, 094105 (2013).
22. C. Riplinger, B. Sandhoefer, A. Hansen, and F. Neese, J. Chem. Phys. 139, 134101 (2013).
23. R. M. Parrish, E. G. Hohenstein, N. F. Schunck, C. D. Sherrill, and T. J. Martinez, Phys. Rev. Lett. 111, 132505 (2013).
24. R. M. Parrish, E. G. Hohenstein, T. J.Martinez, and C. D. Sherrill, J. Chem. Phys. 138, 194107 (2013).
25. E. G. Hohenstein, S. I. L. Kokkila, R. M. Parrish, and T. J. Martinez, J. Chem. Phys. 138, 124111 (2013).
26. I. Shavitt and R. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, 2009).
27. H. Koch, O. Christiansen, R. Kobayashi, P. Jorgensen, and T. Helgaker, Chem. Phys. Lett. 228, 233 (1994).
28. T. J. Martinez and E. A. Carter, J. Chem. Phys. 98, 7081 (1993).
29. T. J. Martinez and E. A. Carter, J. Chem. Phys. 100, 3631 (1994).
30. See supplementary material at http://dx.doi.org/10.1063/1.4876016 for proofs of the LS-THC and LS-PTHC factors, molecular geometries, THC grids, and expanded benchmarks.
31. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, J. Chem. Phys. 89, 7382 (1988).
32. A. E. DePrince and C. D. Sherrill, J. Chem. Theory Comput. 9, 2687 (2013).
33. J. M. Turney et al., WIREs: Comput. Mol. Sci. 2, 556 (2012).
34. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
35. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002).
36. F. Weigend, A. Kohn, and C. Hattig, J. Chem. Phys. 116, 3175 (2002).
37. A. D. Becke, J. Chem. Phys. 88, 2547 (1988).
38. S. I. L. Kokkila, E. G. Hohenstein, R. M. Parrish, L.-P. Wang, and T. J. Martinez, Tensor hypercontraction Moller-Plesset perturbation theory: Grid optimization and benchmarks (unpublished).
39. D. M. Bates, J. R. Smith, and G. S. Tschumper, J. Chem. Theory Comput. 7, 2753 (2011).
40. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz et al., MOLPRO, version 2009.1, a package of ab initio programs, 2009, see http://www.molpro.net.
41. M. Schütz, R. Lindh, and H.-J. Werner, Mol. Phys. 96, 719 (1999).