scholarly journals An efficient algorithm for Cholesky decomposition of electron repulsion integrals

2019 ◽  
Vol 150 (19) ◽  
pp. 194112 ◽  
Author(s):  
Sarai D. Folkestad ◽  
Eirik F. Kjønstad ◽  
Henrik Koch
Keyword(s):  
Efficient Algorithm ◽  
Cholesky Decomposition ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

2021 ◽  
Author(s):  
Tianyuan Zhang ◽  
Xiaolin Liu ◽  
Edward F. Valeev ◽  
Xiaosong Li
Keyword(s):  
Cholesky Decomposition ◽  
Electron Repulsion ◽  
Operation Count ◽  
Electron Repulsion Integrals

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

2019 ◽  
Vol 151 (1) ◽  
pp. 014110 ◽  
Author(s):  
Xintian Feng ◽  
Evgeny Epifanovsky ◽  
Jürgen Gauss ◽  
Anna I. Krylov
Keyword(s):  
Cholesky Decomposition ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals

A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors

2002 ◽  
Vol 116 (23) ◽  
pp. 10122-10128 ◽  
Author(s):  
Takeshi Yanai ◽  
Takahito Nakajima ◽  
Yasuyuki Ishikawa ◽  
Kimihiko Hirao
Keyword(s):  
Efficient Algorithm ◽  
Gaussian Type ◽  
Electron Repulsion ◽  
Highly Efficient ◽  
Electron Repulsion Integrals

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

2009 ◽  
Vol 130 (16) ◽  
pp. 164106 ◽  
Author(s):  
Florian Weigend ◽  
Marco Kattannek ◽  
Reinhart Ahlrichs
Keyword(s):  
Cholesky Decomposition ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals ◽  
Resolution Of The Identity

An efficient algorithm for the generation of two-electron repulsion integrals over gaussian basis functions

2009 ◽  
Vol 36 (S23) ◽  
pp. 269-280 ◽  
Author(s):  
Peter M. W. Gill ◽  
Martin Head-Gordon ◽  
John A. Pople
Keyword(s):  
Efficient Algorithm ◽  
Basis Functions ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals ◽  
Gaussian Basis Functions

Performance Evaluation of the Calculation Programs of Electron Repulsion Integrals

2006 ◽  
Vol 5 (1) ◽  
pp. 175-178
Author(s):  
Yuichi INADOMI ◽  
Shigeru OBARA ◽  
Umpei NAGASHIMA
Keyword(s):  
Performance Evaluation ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals

Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives

2009 ◽  
Vol 130 (12) ◽  
pp. 124114 ◽  
Author(s):  
Masayuki Toyoda ◽  
Taisuke Ozaki
Keyword(s):  
Numerical Evaluation ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals

Improvements in Algorithms for Two Electron Repulsion Integrals Evaluation in Gaussian Type Basis Sets

2007 ◽  
Author(s):  
Marcin Makowski ◽  
Theodore E. Simos ◽  
George Maroulis
Keyword(s):  
Basis Sets ◽  
Gaussian Type ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals
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