1 citations · 1 across the 4 of their papers we have counts for
Showing cond-mat.mtrl-sciShow all
2 papers · 1 filter
cond-mat.mtrl-sci2026
Alchemical thermodynamic integration for ab initio free-energy calculations in solutions
Liangrui Wei, Feng Zhang, Renata M. Wentzcovitch +2
We develop an alchemical thermodynamic integration scheme that couples ab initio force calculators on the fly during Monte Carlo and molecular dynamics simulations. The implementat…
cond-mat.mtrl-sci2026★ 1 cited
Incorporating Gibbs free energy into interatomic potential fitting
Liangrui Wei, Yang Sun
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodyna…