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We report an implementation of the McMurchie-Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular momenta $l$ and varying degrees of contraction for graphical processing units (GPUs).
M. Dupuis, J. Rys, and H. F. King, “Evaluation of molecular integrals over Gaussian basis functions,” J. Chem. Phys. 65
1976
Earlier work this paper cites.
L. E. McMurchie and E. R. Davidson, “One- and two-electron integrals over cartesian gaussian functions,” J. Comp. Phys. 26
1978
Earlier work this paper cites.
S. Obara and A. Saika, “Efficient recursive computation of molecular integrals over Cartesian Gaussian functions,” J. Chem. Phys. 84
1986
Earlier work this paper cites.
M. Head-Gordon and J. A. Pople, “A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations,” J. Chem. Phys. 89
1988
Earlier work this paper cites.
S. Obara and A. Saika, “General recurrence formulas for molecular integrals over Cartesian Gaussian functions,” J. Chem. Phys. 89
1988
Earlier work this paper cites.
H. B. Schlegel and M. J. Frisch, “Transformation between Cartesian and pure spherical harmonic Gaussians,” Int. J. Quantum Chem. 54
1995
Earlier work this paper cites.
Y. Shao and M. Head-Gordon, “An improved J matrix engine for density functional theory calculations,” Chem. Phys. Lett. 323
2000
Earlier work this paper cites.
T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory , 1st ed., Helgaker/Molecular Electronic-Structure Theory (John Wiley & Sons, Ltd, Chichester, UK, 2000)
2000
Earlier work this paper cites.
R. Ahlrichs, “A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials,” Phys. Chem. Chem. Phys. PCCP 8
2006
Earlier work this paper cites.
K. Yasuda, “Two-electron integral evaluation on the graphics processor unit,” J. Comput. Chem. 29
2007
Earlier work this paper cites.
I. S. Ufimtsev and T. J. Martínez, “Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation,” J. Chem. Theory Comput. 4
2008
Earlier work this paper cites.
I. S. Ufimtsev and T. J. Martínez, “Quantum chemistry on graphical processing units. 2. Direct self-consistent-field implementation,” J. Chem. Theory Comput. 5
2009
Earlier work this paper cites.
S. Williams, A. Waterman, and D. Patterson, “Roofline: An insightful visual performance model for multicore architectures,” Commun. ACM 52
2009
Cited alongside, same era.
A. Asadchev, V. Allada, J. Felder, B. M. Bode, M. S. Gordon, and T. L. Windus, “Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units,” J. Chem. Theory Comput. 6
2010
Cited alongside, same era.
S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld, “Distance-dependent Schwarz-based integral estimates for two-electron integrals: Reliable tightness vs. rigorous upper bounds,” J. Chem. Phys. 136
2012
Cited alongside, same era.
Y. Miao and K. M. Merz, “Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units via Use of Recurrence Relations,” J. Chem. Theory Comput. 9
2013
Cited alongside, same era.
G. Barca, D. Poole, J. Vallejo, M. Alkan, C. Bertoni, A. Rendell, and M. Gordon, “Scaling the hartree-fock matrix build on summit,” in 2020 SC20 Int. Conf. High Perform. Comput. Netw. Storage Anal. SC (IEEE Computer Society, Los Alamitos, CA, USA, 2020) pp. 1141–1154
2020
Later among the works it cites.
H. Laqua, T. H. Thompson, J. Kussmann, and C. Ochsenfeld, “Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units,” J. Chem. Theory Comput. 16
2020
Later among the works it cites.
D. B. Williams-Young, W. A. De Jong, H. J. J. Van Dam, and C. Yang, “On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters,” Front. Chem. 8
2020
Later among the works it cites.
G. M. J. Barca, J. L. G. Vallejo, D. L. Poole, M. Alkan, R. Stocks, A. P. Rendell, and M. S. Gordon, “Enabling large-scale correlated electronic structure calculations: Scaling the RI-MP2 method on summit,” in Proc. Int. Conf. High Perform. Comput. Netw. Storage Anal. (ACM, St. Louis Missouri, 2021) pp. 1–15
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2014
Cited alongside, same era.
Y. Miao and K. M. Merz, “Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units,” J. Chem. Theory Comput. 11
2015
Cited alongside, same era.
A. Rak and G. Cserey, “The BRUSH algorithm for two-electron integrals on GPU,” Chem. Phys. Lett. 622
2015
Cited alongside, same era.
C. Song, L.-P. Wang, and T. J. Martínez, “Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients,” J. Chem. Theory Comput. 12
2016
Cited alongside, same era.
J. Kalinowski, F. Wennmohs, and F. Neese, “Arbitrary angular momentum electron repulsion integrals with graphical processing units: Application to the resolution of identity Hartree–Fock method,” J. Chem. Theory Comput. 13
2017
Cited alongside, same era.
J. Kussmann and C. Ochsenfeld, “Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods,” J. Chem. Theory Comput. 13
2017
Cited alongside, same era.
G. Samu, Efficient Evaluation of Three-Center Coulomb-integrals and Their Geometrical First Derivatives , Ph.D. thesis , Budapest University of Technology and Economics, Budapest (2018)
2018
Cited alongside, same era.
G. J. Tornai, I. Ladjánszki, A. Rak, G. Kis, and G. Cserey, “Calculation of quantum chemical two-electron integrals by applying compiler technology on GPU,” J. Chem. Theory Comput. 15
2019
Cited alongside, same era.
2021
Later among the works it cites.
E. F. Valeev, A. Abbott, P. Seewald, D. Lewis, J. Calvin, J. Dullea, E. Kawashima, C. Peng, K. Nishimra, M. F. Herbst, S. Lehtola, Jfermann, D. Williams-Young, Mclement1, L. A. Burns, O. Čertík, J. D. Whitfield, B. M. Wiedemann, F. Bosia, and S. Y. Willow, “Evaleev/libint: 2.7.0,” Zenodo (2021)
2021
Later among the works it cites.
M. Manathunga, C. Jin, V. W. D. Cruzeiro, Y. Miao, D. Mu, K. Arumugam, K. Keipert, H. M. Aktulga, K. M. Merz, and A. W. Götz, “Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program,” J. Chem. Theory Comput. 17
2021
Later among the works it cites.
K. G. Johnson, S. Mirchandaney, E. Hoag, A. Heirich, A. Aiken, and T. J. Martínez, “Multinode Multi-GPU Two-Electron Integrals: Code Generation Using the Regent Language,” J. Chem. Theory Comput. 18
2022
Later among the works it cites.
J. L. Galvez Vallejo, G. M. Barca, and M. S. Gordon, “High-performance GPU-accelerated evaluation of electron repulsion integrals,” Molecular Physics , e2112987 (2022)
2022
Later among the works it cites.
F. Neese, “The SHARK
2022
Later among the works it cites.
D. B. Williams-Young, A. Asadchev, D. T. Popovici, D. Clark, J. Waldrop, T. L. Windus, E. F. Valeev, and W. A. De Jong, “Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory,” J. Chem. Phys. 158
2023
Later among the works it cites.
X. Wu, Q. Sun, Z. Pu, T. Zheng, W. Ma, W. Yan, X. Yu, Z. Wu, M. Huo, X. Li, W. Ren, S. Gong, Y. Zhang, and W. Gao, “Python-Based Quantum Chemistry Calculations with GPU Acceleration,” (2024), 10.48550/ARXIV.2404.09452
2024
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