Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller-Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules

Molecular Physics

Volumn 112, Issue 5-6, 2014, Pages 836-843

  Goldey, Matthew ^a,b   DiStasio, Robert A ^c   Shao, Yihan ^d   Head Gordon, Martin ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c PRINCETON UNIVERSITY   (United States)

^d Q Chem Inc   (United States)

Author keywords

Intermolecular interactions; Noncovalent interactions; Parallel computing; Second order Moller Plesset theory

Indexed keywords

APPROXIMATION ALGORITHMS; COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; MEMORY ARCHITECTURE; PERTURBATION TECHNIQUES;

% REDUCTIONS; ENERGY; INTERMOLECULAR INTERACTIONS; MOLLER PLESSET THEORY; NON-COVALENT INTERACTION; PARALLEL COM- PUTING; PLESSET PERTURBATION THEORY; SECOND ORDERS; SECOND-ORDER MOLLE-PLESSET THEORY; SHARED MEMORY;

IONS;

EID: 84895926036     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.869363     Document Type: Article

References (41)

1. I.M.B. Nielsen, Chem. Phys. Lett. 255, 210 (1996).
2. K. Ishimura and S. Ten-no, Theor. Chem. Acc. 130, 317 (2011).
3. M. Katouda and T. Nakajima, J. Chem. Theory Comput. 9, 5373 (2013).
4. Message Passing Interface Forum, MPI: A Message-Passing Interface Standard: Version 3.0, 3rd ed. (High-Performance Computing Center Stuttgart, Stuttgart, 2012). http://www.mpi-forum.org/docs/mpi-3.0/mpi30-report.pdf.
5. B. Chapman, G. Jost, and R.v.d. Pas, Using OpenMP: Portable Shared Memory Parallel Programming (Scientific and Engineering Computation) (The MIT Press, 2007).
6. C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934).
7. S. Grimme, J. Comput. Chem. 25, 1463 (2004).
8. S. Grimme, J. Comput. Chem. 27, 1787 (2006).
9. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010).
10. A.D. Becke and E.R. Johnson, J. Chem. Phys. 127, 154108 (2007).
11. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
12. J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 131, 174105 (2009).
13. Y. Zhang, X. Xu, and W.A. Goddard, Proc. Natl. Acad. Sci. U.S.A. 106, 4963 (2009).
14. P. Jurecka, J. Sponer, J. Cerny, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006).
15. S.M. Cybulski and M.L. Lytle, J. Chem. Phys. 127, 141102 (2007).
16. A. Heßelmann, J. Chem. Phys. 128, 144112 (2008).
17. M. Pitonák and A. Heßelmann, J. Chem. Theory Comput. 6, 168 (2010).
18. A. Tkatchenko, R.A. DiStasio, Jr., M. Head-Gordon, and M. Scheffler, J. Chem. Phys. 131, 094106 (2009).
19. Y. Huang, Y. Shao, and G.J.O. Beran, J. Chem. Phys. 138, 224112 (2013).
20. M. Goldey and M. Head-Gordon, J. Phys. Chem. Lett. 3, 3592 (2012).
21. M. Goldey, A. Dutoi, and M. Head-Gordon, Phys. Chem. Chem. Phys. 15, 15869 (2013).
22. A.D. Dutoi and M. Head-Gordon, J. Phys. Chem. A 112, 2110 (2008).
23. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993).
24. F. Weigend, M. Haser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998).
25. F. Weigend, A. Kohn, and C. Hattig, J. Chem. Phys. 116, 3175 (2002).
26. C. Hattig, Phys. Chem. Chem. Phys. 7, 59 (2005).
27. F. Weigend and M. Haser, Theor. Chem. Acc. 97, 331 (1997).
28. Y.M. Rhee, R.A. DiStasio, Jr., R.C. Lochan, and M. Head-Gordon, Chem. Phys. Lett. 426, 197 (2006).
29. R.A. Distasio, Jr., R.P. Steele, Y.M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007).
30. D.E. Bernholdt and R.J. Harrison, Chem. Phys. Lett. 250, 477 (1996).
31. M. Katouda and S. Nagase, Int. J. Quantum Chem. 109, 2121 (2009).
32. C. Hattig, A. Hellweg, and A. Kohn, Phys. Chem. Chem. Phys. 8, 1159 (2006).
33. R. Sedlak, T. Janowski, M. Pitok, J. Rezac, P. Pulay, and P. Hobza, J. Chem. Theory Comput. 9, 3364 (2013).
34. L. Goerigk, A. Karton, J.M.L. Martin, and L. Radom, Phys. Chem. Chem. Phys. 15, 7028 (2013).
35. L.S. Blackford, J. Choi, A. Cleary, E. D'Azevedo, J. Demmel, I. Dhillon, J. Dongarra, S. Hammarling, G. Henry, A. Petitet, K. Stanley, D. Walker, and R.C. Whaley, ScaLAPACK Users' Guide (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1997), ISBN 0-89871-397-8 (paperback).
36. Y. Shao, L.F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S.T. Brown, A.T. Gilbert, L.V. Slipchenko, S.V. Levchenko, D.P. O'Neill, R.A. DiStasio Jr, R.C. Lochan, T. Wang, G.J. Beran, N.A. Besley, J.M. Herbert, C. Yeh Lin, T. Van Voorhis, S. Hung Chien, A. Sodt, R.P. Steele, V.A. Rassolov, P.E. Maslen, P.P. Korambath, R.D. Adamson, B. Austin, J. Baker, E.F.C. Byrd, H. Dachsel, R.J. Doerksen, A. Dreuw, B.D. Dunietz, A.D. Dutoi, T.R. Furlani, S.R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R.Z. Khalliulin, P. Klunzinger, A.M. Lee, M.S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E.I. Proynov, P.A. Pieniazek, Y. Min Rhee, J. Ritchie, E. Rosta, C. David Sherrill, A.C. Simmonett, J.E. Subotnik, H. Lee Woodcock III, W. Zhang, A.T. Bell, A.K. Chakraborty, D.M. Chipman, F.J. Keil, A. Warshel, W.J. Hehre, H.F. Schaefer III, J. Kong, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172 (2006).
37. A.I. Krylov and P.M. Gill, WIREs Comput.Mol. Sci. 3, 317 (2013).
38. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
39. T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
40. R.A.Kendall, T.H. Dunning, Jr., and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
41. S. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).