3 papers
cond-mat.mtrl-sci2026
Intrinsic structure of relaxor ferroelectrics from first principles
Xinyu Xu, Kehan Cai, Yubai Shi +2
We develop FIRE-Swap, a first-principles framework for sampling intrinsic compositional structures in complex perovskites with machine-learning interatomic potentials (MLIPs). Usin…
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…
cond-mat.soft2025
Simulations of dielectric permittivity of water by Machine Learned Potentials with long-range Coulombic interactions
Kehan Cai, Chunyi Zhang, Xifan Wu
The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerious physical, biological, and chemical processes. Within a m…