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  4. Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry
 
research article

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Badreddine, Siwar
•
Chollet, Igor
•
Grigori, Laura  
September 8, 2023
Journal Of Computational Physics

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interactions arising in molecular simulations. The first method exploits the tensorized structure of the compressed two-electron integrals obtained through two-dimensional Chebyshev interpolation combined with Gaussian quadrature. The second method is based on the Fast Multipole Method (FMM). Numerical experiments for different medium size molecules on high quality basis sets outline the efficiency of the two methods. Detailed algorithmic is provided in this paper as well as numerical comparison of the introduced approaches. (c) 2023 Elsevier Inc. All rights reserved.

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Type
research article
DOI
10.1016/j.jcp.2023.112460
Web of Science ID

WOS:001073781900001

Author(s)
Badreddine, Siwar
Chollet, Igor
Grigori, Laura  
Date Issued

2023-09-08

Publisher

Academic Press Inc Elsevier Science

Published in
Journal Of Computational Physics
Volume

493

Article Number

112460

Subjects

Technology

•

Physical Sciences

•

Two-Electron Integrals

•

Tensor Compression

•

Numerical Integration

•

Chebyshev Interpolation

•

Fast Multipole Method (Fmm)

•

Quantum Chemistry

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
HPNALGS  
FunderGrant Number

European Research Council (ERC) under the European Union

810367

Available on Infoscience
February 14, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/203693
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