2 papers
cond-mat.mtrl-sci2026
DeepH-pack: A general-purpose neural network package for deep-learning electronic structure calculations
Yang Li, Yanzhen Wang, Boheng Zhao +15
In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and…
cond-mat.mtrl-sci2025
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…