Projected gradient descent algorithm for <i>ab initio</i> crystal structure relaxation under a fixed unit cell volume-Reference-Cited by-同舟云学术

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Projected gradient descent algorithm for ab initio crystal structure relaxation under a fixed unit cell volume

Published:2024-06-14 Issue:22 Volume:109 Page:
ISSN:2469-9950
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Hu Yukuan¹²^ORCID,Yin Junlei³⁴⁵,Gao Xingyu⁶,Liu Xin¹²^ORCID,Song Haifeng⁶

Affiliation:

1. State Key Laboratory of Scientific and Engineering Computing

2. University of Chinese Academy of Sciences

3. State Key Laboratory of Solidification Processing

4. Northwestern Polytechnical University

5. NPU Chongqing

6. Institute of Applied Physics and Computational Mathematics

Funder

National Natural Science Foundation of China

Chinese Academy of Sciences

Publisher

American Physical Society (APS)

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.109.224108/fulltext

Reference47 articles.

1. Crystal structure prediction usingab initioevolutionary techniques: Principles and applications

2. Crystal structure prediction via particle-swarm optimization

3. SGO: A fast engine for ab initio atomic structure global optimization by differential evolution

4. Crystal Structure Prediction via Efficient Sampling of the Potential Energy Surface

5. Global Minimum Determination of the Born-Oppenheimer Surface within Density Functional Theory

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1. Projected gradient descent algorithm for ab initio crystal structure relaxation under a fixed unit cell volume;Physical Review B;2024-06-14

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