Web Release Date: January 30,
Accelerating Resolution-of-the-Identity Second-Order M
ller-Plesset Quantum Chemistry
Calculations with Graphical Processing Units
#
and
n Aspuru-Guzik*
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, Department of Computer Science, Rensselaer Polytechnic Institute, Troy, New York 12180, Q-Chem, Inc., 5001 Baum Blvd., Suite 690, Pittsburgh, Pennsylvania 15213, and Departamento de Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México D. F. 04510
Received: September 24, 2007
In Final Form: November 9, 2007
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 Mller-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.
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