Robust wave function optimization procedures in quantum Monte Carlo methods

Abstract

The energy variance optimization algorithm over a fixed ensemble of configurations in variational Monte Carlo is formally identical to a problem of fitting data: we reexamine it from a statistical maximum-likelihood point of view. We detect the origin of the problem of convergence that is often encountered in practice and propose an alternative procedure for optimization of trial wave functions in quantum Monte Carlo. We successfully test this proposal by optimizing a trial wave function for the Helium trimer.