High-performance GPU-accelerated evaluation of electron repulsion integrals

Galvez Vallejo, Jorge Luis; Barca, Giuseppe M. J.; Gordon, Mark S.

doi:10.1080/00268976.2022.2112987

Title: High-performance GPU-accelerated evaluation of electron repulsion integrals

Journal Article · 26 August 2022 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2022.2112987· OSTI ID:1982406

Galvez Vallejo, Jorge Luis ^[1]; Barca, Giuseppe M. J. ^[2]; Gordon, Mark S. ^[1]

Department of Chemistry, Iowa State University, Ames, United States
Department of Computer Science, Australian National University, Canberra, Australia

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Research Organization:: Iowa State Univ., Ames, IA (United States)

Sponsoring Organization:: USDOE

OSTI ID:: 1982406

Journal Information:: Molecular Physics, Journal Name: Molecular Physics; ISSN 0026-8976

Publisher:: Taylor & Francis

Country of Publication:: United States

Language:: English

References (28)

Two-electron integral evaluation on the graphics processor unit Yasuda, Koji Journal of Computational Chemistry, Vol. 29, Issue 3 https://doi.org/10.1002/jcc.20779	journal	January 2007
Efficient calculation of two-electron integrals for high angular basis functions Yasuda, Koji; Maruoka, Hironori International Journal of Quantum Chemistry, Vol. 114, Issue 9 https://doi.org/10.1002/qua.24607	journal	January 2014
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation Ufimtsev, Ivan S.; Martínez, Todd J. Journal of Chemical Theory and Computation, Vol. 4, Issue 2 https://doi.org/10.1021/ct700268q	journal	January 2008
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation Ufimtsev, Ivan S.; Martinez, Todd J. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800526s	journal	March 2009
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics Ufimtsev, Ivan S.; Martinez, Todd J. Journal of Chemical Theory and Computation, Vol. 5, Issue 10 https://doi.org/10.1021/ct9003004	journal	August 2009
Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs) Luehr, Nathan; Ufimtsev, Ivan S.; Martínez, Todd J. Journal of Chemical Theory and Computation, Vol. 7, Issue 4 https://doi.org/10.1021/ct100701w	journal	March 2011
Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units Asadchev, Andrey; Allada, Veerendra; Felder, Jacob Journal of Chemical Theory and Computation, Vol. 6, Issue 3 https://doi.org/10.1021/ct9005079	journal	February 2010
Mixed-precision evaluation of two-electron integrals by Rys quadrature Asadchev, Andrey; Gordon, Mark S. Computer Physics Communications, Vol. 183, Issue 8 https://doi.org/10.1016/j.cpc.2012.02.020	journal	August 2012
New Multithreaded Hybrid CPU/GPU Approach to Hartree–Fock Asadchev, Andrey; Gordon, Mark S. Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct300526w	journal	September 2012
High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm Barca, Giuseppe M. J.; Galvez-Vallejo, Jorge L.; Poole, David L. Journal of Chemical Theory and Computation, Vol. 16, Issue 12 https://doi.org/10.1021/acs.jctc.0c00768	journal	November 2020
Faster Self-Consistent Field (SCF) Calculations on GPU Clusters Barca, Giuseppe M. J.; Alkan, Melisa; Galvez-Vallejo, Jorge L. Journal of Chemical Theory and Computation, Vol. 17, Issue 12 https://doi.org/10.1021/acs.jctc.1c00720	journal	November 2021
Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods Kussmann, Jörg; Ochsenfeld, Christian Journal of Chemical Theory and Computation, Vol. 13, Issue 7 https://doi.org/10.1021/acs.jctc.6b01166	journal	June 2017
Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units via Use of Recurrence Relations Miao, Yipu; Merz, Kenneth M. Journal of Chemical Theory and Computation, Vol. 9, Issue 2 https://doi.org/10.1021/ct300754n	journal	December 2012
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program Manathunga, Madushanka; Jin, Chi; Cruzeiro, Vinícius Wilian D. Journal of Chemical Theory and Computation, Vol. 17, Issue 7 https://doi.org/10.1021/acs.jctc.1c00145	journal	June 2021
The BRUSH algorithm for two-electron integrals on GPU Rák, Ádám; Cserey, György Chemical Physics Letters, Vol. 622 https://doi.org/10.1016/j.cplett.2015.01.023	journal	February 2015
Recent developments in the general atomic and molecular electronic structure system Barca, Giuseppe M. J.; Bertoni, Colleen; Carrington, Laura The Journal of Chemical Physics, Vol. 152, Issue 15 https://doi.org/10.1063/5.0005188	journal	April 2020
A method for two‐electron Gaussian integral and integral derivative evaluation using recurrence relations Head‐Gordon, Martin; Pople, John A. The Journal of Chemical Physics, Vol. 89, Issue 9 https://doi.org/10.1063/1.455553	journal	November 1988
Molecular integrals Over Gaussian Basis Functions Gill, Peter M. W. Advances in Quantum Chemistry https://doi.org/10.1016/S0065-3276(08)60019-2	book	January 1994
One- and two-electron integrals over cartesian gaussian functions McMurchie, Larry E.; Davidson, Ernest R. Journal of Computational Physics, Vol. 26, Issue 2 https://doi.org/10.1016/0021-9991(78)90092-X	journal	February 1978
Exact and approximate solutions to the one-center McMurchie-Davidson tree-search problem Johnson, Benny G.; Gill, Peter M. W.; Pople, John A. International Journal of Quantum Chemistry, Vol. 40, Issue 6 https://doi.org/10.1002/qua.560400610	journal	December 1991
Computation of electron repulsion integrals using the rys quadrature method Rys, J.; Dupuis, M.; King, H. F. Journal of Computational Chemistry, Vol. 4, Issue 2 https://doi.org/10.1002/jcc.540040206	journal	July 1983
Efficient recursive computation of molecular integrals over Cartesian Gaussian functions Obara, S.; Saika, A. The Journal of Chemical Physics, Vol. 84, Issue 7 https://doi.org/10.1063/1.450106	journal	April 1986
Very high-speed computing systems Flynn, M. J. Proceedings of the IEEE, Vol. 54, Issue 12 https://doi.org/10.1109/PROC.1966.5273	journal	January 1966
An efficient algorithm for the generation of two-electron repulsion integrals over gaussian basis functions Gill, Peter M. W.; Head-Gordon, Martin; Pople, John A. International Journal of Quantum Chemistry, Vol. 36, Issue S23 https://doi.org/10.1002/qua.560360831	journal	April 1989
Generating Efficient Quantum Chemistry Codes for Novel Architectures Titov, Alexey V.; Ufimtsev, Ivan S.; Luehr, Nathan Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300321a	journal	November 2012
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model Datta, Dipayan; Gordon, Mark S. Journal of Chemical Theory and Computation, Vol. 17, Issue 8 https://doi.org/10.1021/acs.jctc.1c00389	journal	July 2021
Novel Computer Architectures and Quantum Chemistry Gordon, Mark S.; Barca, Giuseppe; Leang, Sarom S. The Journal of Physical Chemistry A, Vol. 124, Issue 23 https://doi.org/10.1021/acs.jpca.0c02249	journal	May 2020
Editorial: Modern Architectures and Their Impact on Electronic Structure Theory Gordon, Mark S.; Windus, Theresa L. Chemical Reviews, Vol. 120, Issue 17 https://doi.org/10.1021/acs.chemrev.0c00700	journal	September 2020

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