2 papers
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…
cond-mat.mtrl-sci2025
Observation of dendrite formation at Li metal-electrolyte interface: A machine-learning enhanced constant potential framework
Taiping Hu, Haichao Huang, Guobing Zhou +8
Uncontrollable dendrites growth during electrochemical cycles leads to low Coulombic efficiency and critical safety issues in Li metal batteries. Hence, a comprehensive understandi…