On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability

Lukas N. Wirz; Simen S. Reine; Thomas Bondo Pedersen

doi:10.1021/acs.jctc.7b00801

On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00801 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4897-4906 ◽

Cited By ~ 12

Author(s):

Lukas N. Wirz ◽

Simen S. Reine ◽

Thomas Bondo Pedersen

Keyword(s):

Electron Repulsion Integral ◽

Electron Repulsion ◽

Variational Stability ◽

Resolution Of The Identity

Download Full-text

Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01256 ◽

2019 ◽

Vol 15 (4) ◽

pp. 2254-2264 ◽

Cited By ~ 4

Author(s):

Buu Q. Pham ◽

Mark S. Gordon

Keyword(s):

Integral Matrix ◽

Electron Repulsion Integral ◽

Electron Repulsion ◽

Factorization Approximation ◽

Resolution Of The Identity ◽

Rank Factorization

Download Full-text

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 ◽

Cited By ~ 19

Author(s):

Kazuhiro Ishida

Keyword(s):

Electron Repulsion Integral ◽

Gaussian Type ◽

Electron Repulsion

Download Full-text

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 ◽

Cited By ~ 9

Author(s):

Tosinobu Anno

Keyword(s):

Electron Repulsion Integral ◽

Electron Repulsion ◽

The One

Download Full-text

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 ◽

Cited By ~ 41

Author(s):

Kazuhiro Ishida

Keyword(s):

Rapid Evaluation ◽

Electron Repulsion Integral ◽

Gaussian Type ◽

Electron Repulsion ◽

Ace Algorithm

Download Full-text

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 ◽

Cited By ~ 7

Author(s):

Jun Zhang

Keyword(s):

Integral Evaluation ◽

Electron Repulsion Integral ◽

Electron Repulsion

Download Full-text

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 ◽

Cited By ~ 11

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

Download Full-text

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

Download Full-text

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

The Journal of Chemical Physics ◽

10.1063/1.4820484 ◽

2013 ◽

Vol 139 (13) ◽

pp. 134105 ◽

Cited By ~ 77

Author(s):

Evgeny Epifanovsky ◽

Dmitry Zuev ◽

Xintian Feng ◽

Kirill Khistyaev ◽

Yihan Shao ◽

...

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Electron Repulsion ◽

Electron Repulsion Integrals ◽

Resolution Of The Identity

Download Full-text

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 ◽

Cited By ~ 8

Author(s):

Tosinobu Anno ◽

Yoshiko Sakai

Keyword(s):

Electron Repulsion Integral ◽

Electron Repulsion ◽

The One

Download Full-text

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

Download Full-text