Accelerating Resolution-of-the-Identity Second-Order Moller−Plesset Quantum Chemistry Calculations with Graphical Processing Units† Export

@article{citeulike:3848046, abstract = {PMID: 18229900 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 MollerPlesset 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.}, author = {Vogt, Leslie and Olivares-Amaya, Roberto and Kermes, Sean and Shao, Yihan and Amador-Bedolla, Carlos and Aspuru-Guzik, Alan}, citeulike-article-id = {3848046}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/jp0776762}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0776762}, day = {1}, doi = {10.1021/jp0776762}, journal = {The Journal of Physical Chemistry A}, keywords = {gpu}, month = {March}, number = {10}, pages = {2049--2057}, posted-at = {2009-01-04 19:20:01}, priority = {2}, title = {Accelerating Resolution-of-the-Identity Second-Order Moller−Plesset Quantum Chemistry Calculations with Graphical Processing Units{\dag}}, url = {http://dx.doi.org/10.1021/jp0776762}, volume = {112}, year = {2008} }

TY - JOUR ID - citeulike:3848046 L3 - citeulike-article-id:3848046 N2 - PMID: 18229900 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 MollerPlesset 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. IS - 10 JF - The Journal of Physical Chemistry A EP - 2057 TI - Accelerating Resolution-of-the-Identity Second-Order Moller−Plesset Quantum Chemistry Calculations with Graphical Processing Units† VL - 112 SP - 2049 KW - gpu AU - Vogt, Leslie AU - Olivares-Amaya, Roberto AU - Kermes, Sean AU - Shao, Yihan AU - Amador-Bedolla, Carlos AU - Aspuru-Guzik, Alan PY - 2008/03/01/ UR - http://dx.doi.org/10.1021/jp0776762 ER -