Large-Scale Parallel Implementation of Hartree–Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform-Reference-Cited by-同舟云学术

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Large-Scale Parallel Implementation of Hartree–Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform

Published:2020-02-24 Issue:3 Volume:60 Page:1376-1389
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Takahashi Hideaki¹^ORCID,Sakuraba Shun²,Morita Akihiro¹³^ORCID

Affiliation:

1. Department of Chemistry, Graduate School of Science, Tohoku University, Sendai, Miyagi 980-8578, Japan

2. National Institutes for Quantum and Radiological Science and Technology, Kidzugawa, Kyoto 619-0215, Japan

3. Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8520, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b01063

Reference59 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Electronic Structure

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1. Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy;The Journal of Chemical Physics;2024-09-11

2. Orbital-free QM/MM simulation combined with a theory of solutions;The Journal of Chemical Physics;2023-09-28

3. Development of nonlocal kinetic-energy density functional for the hybrid QM/MM interaction;The Journal of Chemical Physics;2023-01-07

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5. Development of kinetic energy density functional using response function defined on the energy coordinate;International Journal of Quantum Chemistry;2022-07-07

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