Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

2008 ◽  
Vol 4 (2) ◽  
pp. 222-231 ◽  
Author(s):  
Ivan S. Ufimtsev ◽  
Todd J. Martínez
Keyword(s):  
Quantum Chemistry ◽  
Integral Evaluation ◽  
Graphical Processing Units ◽  
Graphical Processing

scholarly journals Quantum Chemistry for Molecules at Extreme Pressure on Graphical Processing Units: Implementation of Extreme Pressure Polarizable Continuum Model

2021 ◽  
Author(s):  
Ariel Gale ◽  
Eugen Hruska ◽  
Fang Liu
Keyword(s):  
High Pressure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Medium Size ◽  
Extreme Pressure ◽  
Graphical Processing Units ◽  
Graphical Processing ◽  
Polarizable Continuum

Pressure plays essential roles in chemistry by altering structures and controlling chemical reactions. The extreme-pressure polarizable continuum model (XP-PCM) is an emerging method with an efficient quantum mechanical description of small and medium-size molecules at high pressure (on the order of GPa). However, its application to large molecular systems was previously hampered by CPU computation bottleneck: the Pauli repulsion potential unique to XP-PCM requires the evaluation of a large number of electric field integrals, resulting in significant computational overhead compared to the gas-phase or standard-pressure polarizable continuum model calculations. Here, we exploit advances in Graphical Processing Units (GPUs) to accelerate the XP-PCM integral evaluations. This enables high-pressure quantum chemistry simulation of proteins that used to be computationally intractable. We benchmarked the performance using 18 small proteins in aqueous solutions. Using a single GPU, our method evaluates the XP-PCM free energy of a protein with over 500 atoms and 4000 basis functions within half an hour. The time taken by the XP-PCM-integral evaluation is typically 1\% of the time taken for a gas-phase density functional theory (DFT) on the same system. The overall XP-PCM calculations require less computational effort than that for their gas-phase counterpart due to the improved convergence of self-consistent field iterations. Therefore, the description of the high-pressure effects with our GPU accelerated XP-PCM is feasible for any molecule tractable for gas-phase DFT calculation. We have also validated the accuracy of our method on small molecules whose properties under high pressure are known from experiments or previous theoretical studies.

scholarly journals Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

2010 ◽  
Vol 12 (4) ◽  
pp. 40-51 ◽  
Author(s):  
Mark Watson ◽  
Roberto Olivares-Amaya ◽  
Richard G. Edgar ◽  
Alan Aspuru-Guzik
Keyword(s):  
Quantum Chemistry ◽  
Graphical Processing Units ◽  
Quantum Chemistry Calculations ◽  
Graphical Processing

Graphical Processing Units for Quantum Chemistry

2008 ◽  
Vol 10 (6) ◽  
pp. 26-34 ◽  
Author(s):  
Ivan S. Ufimtsev ◽  
Todd J. Martínez
Keyword(s):  
Quantum Chemistry ◽  
Graphical Processing Units ◽  
Graphical Processing
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