On the theoretical aspects of inverse methods: reverse Monte Carlo simulation or potential determination?

摘要: We studied and evaluated the two simulation-assisted inverse methods: potential determination reverse Monte Carlo method. First, we proved that one step of iterative scheme Lyubartsev Laaksonen corresponds to a perturbative dilute gas. Second, performed molecular dynamics simulations study system governed by formal X 2 , acceptance-criterion function in stochastic scheme. found is unrealistic. These results indicate need for caution when attempts calculate dynamical properties with Carlo-like methods.