2021/12/03 by Manuel Athènes, Athènes, Manuel, Gilles Adjanor +3
Chemistry · #Electrochemical Analysis and Applications #Electrostatics and Colloid Interactions #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Radioactive element chemistry and processing
paper · pdf · doi:10.48550/arxiv.2112.01978
openalex publication_date 2021/12/03 · openalex created_date 2022/05/05 · openalex updated_date 2026/07/28
Directly computing mass transport coefficients in stochastic models requires integrating over time the equilibrium correlations between atomic displacements. Here, we show how to accelerate the computations via \greencorrelation splitting and conditioning, which statistically amounts to estimating the mass transport coefficients through a law of total diffusion. We illustrate the approach with kinetic path sampling simulations of atomic diffusion in a \greenrandom alloy model in which percolating solute clusters trap the mediating vacancy. There, Green functions serve to generate first-passage paths escaping the traps and to propagate the long-time dynamics. When they also serve to estimate mean-squared displacements via conditioning, colossal reductions of statistical \greenerrors are achieved.