Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units
Author
Kermes, Sean
Shao, Yihan
Amador-Bedolla, Carlos
Note: Order does not necessarily reflect citation order of authors.
Published Version
https://doi.org/10.1021/jp0776762Metadata
Show full item recordCitation
Vogt, Leslie, Roberto Olivares-Amaya, Sean Kermes, Yihan Saho, Carlos Amador-Bedolla, and Alán Aspuru-Guzik. 2008. Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units. The Journal of Physical Chemistry 112(10): 2049-2057.Abstract
The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity second-order Møller−Plesset perturbation theory (RI-MP2) execution time is observed in single point energy calculations of linear alkanes. The code modification is accomplished using the compute unified basic linear algebra subprograms (CUBLAS) library for an NVIDIA Quadro FX 5600 graphics card. Furthermore, speedups of other matrix algebra based electronic structure calculations are anticipated as a result of using a similar approach.Terms of Use
This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAPCitable link to this page
http://nrs.harvard.edu/urn-3:HUL.InstRepos:5344183
Collections
- FAS Scholarly Articles [18292]
Contact administrator regarding this item (to report mistakes or request changes)