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cond-mat.stat-mech2025
Automatic Refinement of Force Fields Based on Phase Diagrams
Bin Jin, Bin Han, Wei Feng +2
Exact characterization of phase transitions requires sufficient configurational sampling, necessitating efficient and accurate potential energy surfaces. Molecular force fields wit…
physics.chem-ph2025★ 1 cited
Electrochemistry-Enhanced Dynamic Paths Sampling Unveiling Nuclear Quantum Effects in Electrocatalysis
Li Fu, Yifan Li, Menglin Sun +3
Proton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear q…
cond-mat.mtrl-sci2025★ 1 cited
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…