Complex-Valued K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Large-Scale Hybrid Functional Enabled <i>Ab Initio</i> Molecular Dynamics Simulations within Plane Waves-Reference-Cited by-同舟云学术

Complex-Valued K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Large-Scale Hybrid Functional Enabled Ab Initio Molecular Dynamics Simulations within Plane Waves

Published:2024-03-02 Issue:10 Volume:128 Page:1925-1937
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Jiao Shizhe¹,Li Jielan¹^ORCID,Qin Xinming¹^ORCID,Wan Lingyun¹^ORCID,Hu Wei¹^ORCID,Yang Jinlong²^ORCID

Affiliation:

1. Hefei National Research Center for Physical Sciences at the Microscale, and Anhui Center for Applied Mathematics, University of Science and Technology of China, Hefei, Anhui 230026, China

2. Key Laboratory of Precision and Intelligent Chemistry, and Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, China

Funder

National Key Research and Development Program of China

National Natural Science Foundation of China

Anhui Provincial Key Research and Development Plan

Chinese Academy of Sciences

Strategic Priority Research Program of the Chinese Academy of Sciences

Innovation Program for Quantum Science and Technology

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c07172

Reference80 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. A Simplification of the Hartree-Fock Method

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