Optimizing two-electron repulsion integral calculation on knights landing architecture

Proceedings of Workshops of HPC Asia on - HPC Asia '18 ◽

10.1145/3176364.3176371 ◽

2018 ◽

Author(s):

Yingqi Tian ◽

Bingbing Suo ◽

Yingjin Ma ◽

Zhong Jin

Keyword(s):

Electron Repulsion Integral ◽

Electron Repulsion ◽

Knights Landing

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Rigorous algorithm for the electron repulsion integral over the generally contracted solid harmonic Gaussian-type orbitals

The Journal of Chemical Physics ◽

10.1063/1.1316013 ◽

2000 ◽

Vol 113 (18) ◽

pp. 7818-7829 ◽

Author(s):

Kazuhiro Ishida

Keyword(s):

Electron Repulsion Integral ◽

Gaussian Type ◽

Electron Repulsion

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Significance of the Pariser Approximation on the One‐Center Electron Repulsion Integral

The Journal of Chemical Physics ◽

10.1063/1.1701798 ◽

1967 ◽

Vol 47 (12) ◽

pp. 5335-5338 ◽

Author(s):

Tosinobu Anno

Keyword(s):

Electron Repulsion Integral ◽

Electron Repulsion ◽

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ACE algorithm for the rapid evaluation of the electron-repulsion integral over Gaussian-type orbitals

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)59:3<209::aid-qua4>3.0.co;2-1 ◽

1996 ◽

Vol 59 (3) ◽

pp. 209-218 ◽

Author(s):

Kazuhiro Ishida

Keyword(s):

Rapid Evaluation ◽

Electron Repulsion Integral ◽

Gaussian Type ◽

Electron Repulsion ◽

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libreta: Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00788 ◽

2018 ◽

Vol 14 (2) ◽

pp. 572-587 ◽

Author(s):

Jun Zhang

Keyword(s):

Integral Evaluation ◽

Electron Repulsion Integral ◽

Electron Repulsion

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Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory

Chemical Physics Letters ◽

10.1016/j.cplett.2011.11.023 ◽

2012 ◽

Vol 521 ◽

pp. 142-149 ◽

Author(s):

Hiroaki Nishizawa ◽

Minoru Hoshino ◽

Yutaka Imamura ◽

Hiromi Nakai

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Electron Repulsion Integral ◽

Electron Repulsion ◽

Explicitly Correlated

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CALCULATION OF BASIC PARAMETERS NECESSARY FOR QUANTUM CHEMICAL CALCULATIONS ON BORON-CONTAINING MOLECULES. 1. ONE-CENTER ELECTRON REPULSION INTEGRAL (PP/PP)B

10.21236/ad0295629 ◽

1962 ◽

Author(s):

Joyce J. Kaufman ◽

Gaston Berthier

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Electron Repulsion Integral ◽

Electron Repulsion ◽

Basic Parameters

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Further Significance of the Pariser Method for Evaluation of the One‐Center Electron Repulsion Integral

The Journal of Chemical Physics ◽

10.1063/1.1676500 ◽

1971 ◽

Vol 55 (6) ◽

pp. 2827-2831 ◽

Author(s):

Tosinobu Anno ◽

Yoshiko Sakai

Keyword(s):

Electron Repulsion Integral ◽

Electron Repulsion ◽

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Use of Electron Repulsion Integral Approximations in Molecular Quantum Mechanics

The Journal of Chemical Physics ◽

10.1063/1.1740153 ◽

1954 ◽

Vol 22 (4) ◽

pp. 699-702 ◽

Author(s):

Roland S. Barker ◽

Henry Eyring ◽

Charles J. Thorne ◽

Don A. Baker

Keyword(s):

Quantum Mechanics ◽

Electron Repulsion Integral ◽

Electron Repulsion ◽

Molecular Quantum Mechanics

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Evaluation of Two Center Electron Repulsion Integral New-.GAMMA. for the PPP Molecular Orbital Calculation of p-Band of cata-Condensed Polycyclic Aromatic Hydrocarbons.

Journal of Chemical Software ◽

10.2477/jchemsoft.1.157 ◽

1993 ◽

Vol 1 (3/4) ◽

pp. 157-164 ◽

Author(s):

Kimihiro HIRUTA ◽

Sumio TOKITA ◽

Yoshiya KOGO ◽

Hiroshi KIHARA ◽

Kichisuke NISHIMOTO

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Molecular Orbital ◽

Aromatic Hydrocarbons ◽

Molecular Orbital Calculation ◽

Electron Repulsion Integral ◽

Electron Repulsion ◽

Polycyclic Aromatic

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The electron-repulsion integral and the independent-particle model for helium

Journal of Chemical Education ◽

10.1021/ed060p935 ◽

1983 ◽

Vol 60 (11) ◽

pp. 935

Author(s):

Soo-Y. Lee

Keyword(s):

Particle Model ◽

Electron Repulsion Integral ◽

Electron Repulsion ◽

Independent Particle ◽

Independent Particle Model

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