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physics.chem-ph2026
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…
cond-mat.stat-mech2026
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…
physics.chem-ph2026
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…