crossrefnpj Computational Materials2026-07-09
DeepH-pack: a general-purpose neural network package for deep-learning electronic structure calculations
Yang Li, Yanzhen Wang, Boheng Zhao, Xiaoxun Gong, Yuxiang Wang, Zechen Tang, et al.
Abstract In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial intelligence (AI) have begun to re…