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 analyse the joint probability to simultaneously find cycles of different lengths within a single configuration. Again, we find that finite-size effects predominate the observed behaviour. 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.

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• Nonlinear Density Response and Higher Order Correlation Functions in Warm Dense Matter
• Ab initio Path Integral Monte Carlo Simulations of Quantum Dipole Systems in Traps: Superfluidity, Quantum Statistics, and Structural Properties
• One--Component Plasma of a Million Particles via angular--averaged Ewald potential: A Monte Carlo study
• Energy response and spatial alignment of the perturbed electron gas
• Density-Functional-Theory Perspective on the Non-Linear Response of Correlated Electrons Across Temperature Regimes