General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian - Gong, Xiaoxun; Li, He; Zou, Nianlong; Xu, Runzhang; Duan, Wenhui; Xu, Yong (Nature communications, 2023)
Keywords: 639/301/1034/1037; 639/301/1034/1038; 639/705/117; 639/766/119/995; Accuracy; Deep learning; Density functional theory; Electronic structure; Hamiltonian functions; Humanities and Social Sciences; multidisciplinary; Neural networks; Science; Science (multidisciplinary); Spin-orbit interactions; Structure-function relationships; Symmetry