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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…
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…
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…