Path Integral Monte Carlo Simulation of Degenerate Electrons: Permutation-Cycle Properties

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...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2019-02
Main Authors: Dornheim, Tobias, Groth, Simon, Filinov, Alexei, Bonitz, Michael
Format: Article
Language:English
Subjects:
Computer simulation
Electron gas
Electrons
Fermions
Integrals
Monte Carlo simulation
Permutations
Size effects
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1902.06741