1 citations · 3 across the 6 of their papers we have counts for
7 papers
fix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics
Li Fu, Yifan Li, Shenzhen Xu
Accurate simulations of electrochemical interfaces require the simultaneous treatment of constant-potential conditions, nuclear quantum effects, and sufficient configurational samp…
Lee-Yang Theory Guided Force Field Refinement Based on Phase Diagrams
Bin Jin, Qijun Ye, Xinzheng Li +2
We propose a general framework for automatic force field refinement guided by phase diagrams, grounded in Lee-Yang phase transition theory. The central idea is to directly use the…
fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPS
Yifan Li, Axel Gomez, Kehan Cai +10
Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical sys…
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…
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…
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…
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…