Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks

DOI10.1016/j.jcp.2021.110523MaRDI QIDQ2132596

Lin Lin, Weile Jia, Leonardo Zepeda-Núñez, Yixiao Chen, Jiefu Zhang, Linfeng Zhang

Publication date: 28 April 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1912.00775

zbMATH Keywords

symmetry; Kohn-Sham density functional theory; deep neural networks; self-consistent field iteration

Mathematics Subject Classification ID

74-XX: Mechanics of deformable solids

65Kxx: Numerical methods for mathematical programming, optimization and variational techniques

82-XX: Statistical mechanics, structure of matter

Uses Software

• Adam
• DeePMD-kit
• SchNet
• DGDFT