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Title: Quantum Gibbs ensemble Monte Carlo

Abstract

We present a path integral Monte Carlo method which is the full quantum analogue of the Gibbs ensemble Monte Carlo method of Panagiotopoulos to study the gas-liquid coexistence line of a classical fluid. Unlike previous extensions of Gibbs ensemble Monte Carlo to include quantum effects, our scheme is viable even for systems with strong quantum delocalization in the degenerate regime of temperature. This is demonstrated by an illustrative application to the gas-superfluid transition of {sup 4}He in two dimensions.

Authors:
 [1];  [2]
  1. Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Calle Larga S. Marta DD2137, I-30123 Venezia (Italy)
  2. DEMOCRITOS National Simulation Center, Istituto Officina dei Materiali del CNR and SISSA Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy)
Publication Date:
OSTI Identifier:
22308400
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; HELIUM 4; LIQUIDS; MONTE CARLO METHOD; PATH INTEGRALS

Citation Formats

Fantoni, Riccardo, E-mail: rfantoni@ts.infn.it, and Moroni, Saverio, E-mail: moroni@democritos.it. Quantum Gibbs ensemble Monte Carlo. United States: N. p., 2014. Web. doi:10.1063/1.4895974.
Fantoni, Riccardo, E-mail: rfantoni@ts.infn.it, & Moroni, Saverio, E-mail: moroni@democritos.it. Quantum Gibbs ensemble Monte Carlo. United States. doi:10.1063/1.4895974.
Fantoni, Riccardo, E-mail: rfantoni@ts.infn.it, and Moroni, Saverio, E-mail: moroni@democritos.it. Sun . "Quantum Gibbs ensemble Monte Carlo". United States. doi:10.1063/1.4895974.
@article{osti_22308400,
title = {Quantum Gibbs ensemble Monte Carlo},
author = {Fantoni, Riccardo, E-mail: rfantoni@ts.infn.it and Moroni, Saverio, E-mail: moroni@democritos.it},
abstractNote = {We present a path integral Monte Carlo method which is the full quantum analogue of the Gibbs ensemble Monte Carlo method of Panagiotopoulos to study the gas-liquid coexistence line of a classical fluid. Unlike previous extensions of Gibbs ensemble Monte Carlo to include quantum effects, our scheme is viable even for systems with strong quantum delocalization in the degenerate regime of temperature. This is demonstrated by an illustrative application to the gas-superfluid transition of {sup 4}He in two dimensions.},
doi = {10.1063/1.4895974},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 11,
volume = 141,
place = {United States},
year = {2014},
month = {9}
}