120 citations · 122 across the 4 of their papers we have counts for
4 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…
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…
Ionic blockade in a charged single-file water channel
Shusong Zhang, Li Fu, Yanbo Xie
The classical continuum theories fail to describe the ionic transport in Angstrom channels, where conduction deviates from Ohm's law, as attributed to dehydration/self-energy barri…
Liquid-solid slip on charged walls: dramatic impact of charge distribution
Yanbo Xie, Li Fu, Thomas Niehaus +1
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also c…