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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…
cond-mat.mtrl-sci2024★ 1 cited
A Machine-Learning Accelerated Grand Canonical Sampling Framework for Nuclear Quantum Effects in Constant Potential Electrochemistry
Menglin Sun, Bin Jin, Xiaolong Yang +1
Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic un…