Accelerating Resolution-of-the-Identity Second-Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units

Journal of Physical Chemistry A

Volumn 112, Issue 10, 2008, Pages 2049-2057

  Vogt, Leslie ^a   Olivares Amaya, Roberto ^a   Kermes, Sean ^a,b   Shao, Yihan ^c   Amador Bedolla, Carlos ^d   Aspuru Guzik, Alán ^a  

^a HARVARD UNIVERSITY   (United States)

^b Rensselaer Polytechnic Institute   (United States)

^c Q Chem Inc   (United States)

^d UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

AMERICAN CHEMICAL SOCIETY (ACS); BASIC LINEAR ALGEBRA SUBPROGRAMS (BLAS); CODE MODIFICATIONS; ELECTRONIC STRUCTURE CALCULATIONS; EXECUTION TIME; GRAPHICAL PROCESSING UNIT (GPU); GRAPHICS CARD; LINEAR ALKANES; MOLECULAR PROPERTIES; PLESSET PERTURBATION THEORY; QUANTUM CHEMISTRY CALCULATIONS; QUANTUM MECHANICAL CALCULATIONS; SECOND ORDERS; SINGLE POINT ENERGY CALCULATIONS;

ALGEBRA; BOOLEAN ALGEBRA; CODES (STANDARDS); CODES (SYMBOLS); DISTRIBUTED COMPUTER SYSTEMS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; GRAPHIC METHODS; HYDROCARBONS; IMAGE CODING; MATRIX ALGEBRA; MECHANICAL PROPERTIES; PARAFFINS; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY;

LINEAR ALGEBRA;

EID: 47049115273     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0776762     Document Type: Article

References (23)

1. Krakiwsky, S. E.; Turner, L. E.; Okoniewsky, M. M. Proc. 2004 Int. Symp. Circuits Systems 2004, 5, V265.
2. Govindaraju, N.; Gray, J.; Kumar, R.; Manocha, D. Proc. 2006 ACM SIGMOD Int. Conf. Management of Data, June 27-29, 2006, Chicago, IL, U.S.A. 2006.
3. Hamada, T.; Iitaka, T. ArXiv Astrophysics e-prints 2007, astro-ph/ 073100.
4. Anderson, A. G.; Goddard, W. A., III; Schröder, P. Comput. Phys. Commun. 2007, 177, 298.
5. NVIDIA CUDA Programming Guide 1.0, www.nvidia.com.
6. Belleman, R. G.; Bédorf, J.; Portegies Zwart, S. F. ArXiv Astrophysics e-prints 2007, astro-ph/0707.0438v2.
7. Yasuda. K. J. Comput. Chem. 2007, 29, 334.
8. Martinez, T. J.; Patel, S. 2007, http://cms.mcc.uiuc.edu/wiki/ display/mccfiles/Findings+2007.
9. Stone, J. E.; Phillips, J. C.; Freddolino, P. L.; Hardy, D. J.; Trabuco, L. J.; Schulten, K. J. Comput. Chem. 2007, 28, 2618.
10. NVIDIA CUBLAS Library 0.8, www.nvidia.com.
11. Feyereisen, M.; Fitzgerald, G.; Komornicki, A. Chem. Phys. Lett. 1993, 208, 359.
12. Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett 1998, 294, 143.
13. Werner, H.-J.; Manby, F. R. J. Chem. Phys. 2006, 124, 054114.
14. Maschio, L.; Usvyat, D.; Manby, F. R.; Casassa, S.; Pisani, G; Schultz, M. Phys. Rev. B 2007, 76, 075101.
15. Shao, Y.; et al. Phys. Chem. Chem. Phys. 2006, 8, 3172.
16. Distasio, R. A.; Steele, R. P.; Rhee, Y. M.; Shao, Y.; Head-Gordon, M. J. J. Comput. Chem. 2007, 28, 839.
17. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
18. Frenking, G.; Antes, I.; Böhme, M.; Dapprich, S.; Neuhaus, A.; Otto, M.; Stegmann, R.; Veldkamp, A.; Vyboishchikov, S. F. Reviews in Computational Chemistry; VCH: New York, 1996; Vol. 8.
19. Weigend, F.; Köhn, A.; Hättig, C. J. Chem. Phys. 2002, 116, 3175.
20. Krüger, J.; Westermann, R. In ACM SIGGRAPH 2005 Courses, July 31-August 04, 2005, Los Angeles, CA, U.S.A.; Fujii, J., Ed.; SIGGRAPH 2005; ACM Press: New York, 2005; p 234, http://doi.acm.org/10.1145/1198555.1198795.
21. Fatahalian, K.; Sugerman, J.; Hanrahan, P. Proc ACM SIGGRAPH/ EUROGRAPHICS Conf. on Graphics Hardware, August 29-30, 2004, Grenoble, France; ACM Press: New York, 2004; p 133, http://doi.acm.org/10.1145/ 1058129.1058148.
22. Coppersmith, D.; Winograd, S. J. Symbol. Comput. 1990, 251.
23. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.