Diffusion monte carlo methods with a fixed number of walkers
In this paper we discuss various aspects of diffusion Monte Carlo methods using a fixed number of walkers. First, a rigorous proof of the divergence of pure diffusion Monte Carlo (PDMC) methods (DMC without branching in which the weights are carried along trajectories) is given. Second, a bias-free Monte Carlo method combining DMC and PDMC approaches, and based on a minimal stochastic reconfiguration of the population, is discussed. Finally, some illustrative calculations for a system of coupled quantum rotators are presented.
Assaraf
R
CNRS, Laboratoire de Chimie Theorique, Universite Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris, France.
Caffarel
M
Khelif
A