The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method

J Chem Phys. 2012 Feb 7;136(5):054110. doi: 10.1063/1.3681396.

Abstract

The recently proposed full configuration interaction quantum Monte Carlo method allows access to essentially exact ground-state energies of systems of interacting fermions substantially larger than previously tractable without knowledge of the nodal structure of the ground-state wave function. We investigate the nature of the sign problem in this method and how its severity depends on the system studied. We explain how cancellation of the positive and negative particles sampling the wave function ensures convergence to a stochastic representation of the many-fermion ground state and accounts for the characteristic population dynamics observed in simulations.