Path integral Monte Carlo simulation of degenerate electrons: Permutation-cycle properties.

Abstract

Being motivated by the surge of fermionic quantum Monte Carlo simulations at finite temperature, we present a detailed analysis of the permutation-cycle properties of path integral Monte Carlo (PIMC) simulations of degenerate electrons. Particular emphasis is put onto the uniform electron gas in the warm dense matter regime. We carry out PIMC simulations of up to N = 100 electrons and investigate exchange-cycle frequencies, which are found not to follow any simple exponential law even in the case of ideal fermions due to the finite size of the simulation box. Moreover, we introduce a permutation-cycle correlation function, which allows us to analyze the joint probability to simultaneously find cycles of different lengths within a single configuration. Again, we find that finite-size effects predominate the observed behavior. Finally, we briefly consider an inhomogeneous system, namely, electrons in a 2D harmonic trap. We expect our results to be of interest for the further development of fermionic PIMC methods, in particular, to alleviate the notorious fermion sign problem.