86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy-Reference-Cited by-同舟云学术

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86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

Published:2021-02 Issue: Volume:259 Page:107624
ISSN:0010-4655
Container-title:Computer Physics Communications
language:en
Short-container-title:Computer Physics Communications

Author:

Lu Denghui^ORCID,Wang Han,Chen Mohan^ORCID,Lin Lin^ORCID,Car Roberto^ORCID,E Weinan,Jia Weile^ORCID,Zhang Linfeng

Funder

Office of Naval Research

National Natural Science Foundation of China

National Key Research and Development Program of China

U.S. Department of Energy

National Science Foundation

Publisher

Elsevier BV

Subject

General Physics and Astronomy,Hardware and Architecture

Reference74 articles.

1. Unified Approach for Molecular Dynamics and Density-Functional Theory

2. Inhomogeneous Electron Gas

3. Self-Consistent Equations Including Exchange and Correlation Effects

4. Linear scaling electronic structure methods

5. \mathcal{O}(N) methods in electronic structure calculations

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