Path-integral Monte Carlo study of particles obeying quantum mechanics and classical statistics

Dawkins, William G.; Gezerlis, Alexandros

doi:10.1103/PhysRevA.96.043619

Title: Path-integral Monte Carlo study of particles obeying quantum mechanics and classical statistics

Journal Article · 17 October 2017 · Physical Review A

DOI: https://doi.org/10.1103/PhysRevA.96.043619 · OSTI ID:1523837

Dawkins, William G. ^[1]; Gezerlis, Alexandros ^[1]

Univ. of Guelph, ON (Canada). Dept. of Physics

Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work, we carry out nonperturbative path-integral Monte Carlo (PIMC) simulations of $$N$$ distinguishable particles at finite temperature, which can be thought of as an ultracold atomic system containing $$N$$ distinct species. We use the PIMC approach to calculate thermodynamic properties of particles interacting via hard-sphere and hard-cavity potentials. The first problem we study is a two-particle system interacting via a hard-sphere and hard-cavity interaction in order to test the effectiveness of two approximations for the thermal density matrix corresponding to these potentials. We then apply the PIMC method to a system of many hard-sphere particles under periodic boundary conditions at varying temperature in order to calculate the energy per particle, pressure, and specific heat of the system. We examine how finite-size effects impact the results of PIMC simulations of hard-sphere particles and when the thermodynamic limit has been reached. Finally, our results provide microscopic benchmarks for a system containing distinguishable particles, which can be thought of as a limiting case for ultracold atomic systems of mixed species.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

OSTI ID:: 1523837

Journal Information:: Physical Review A, Journal Name: Physical Review A Journal Issue: 4 Vol. 96; ISSN PLRAAN; ISSN 2469-9926

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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