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Title: High order Chin actions in path integral Monte Carlo

Abstract

High order actions proposed by Chin have been used for the first time in path integral Monte Carlo simulations. Contrary to the Takahashi-Imada action, which is accurate to the fourth order only for the trace, the Chin action is fully fourth order, with the additional advantage that the leading fourth-order error coefficients are finely tunable. By optimizing two free parameters entering in the new action, we show that the time step error dependence achieved is best fitted with a sixth order law. The computational effort per bead is increased but the total number of beads is greatly reduced and the efficiency improvement with respect to the primitive approximation is approximately a factor of 10. The Chin action is tested in a one-dimensional harmonic oscillator, a H{sub 2} drop, and bulk liquid {sup 4}He. In all cases a sixth-order law is obtained with values of the number of beads that compare well with the pair action approximation in the stringent test of superfluid {sup 4}He.

Authors:
; ;  [1]
  1. Departament de Fisica i Enginyeria Nuclear, Universitat Politecnica de Catalunya, Campus Nord B4-B5, E-08034 Barcelona (Spain)
Publication Date:
OSTI Identifier:
21559721
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 130; Journal Issue: 20; Other Information: DOI: 10.1063/1.3143522; (c) 2009 American Institute of Physics; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; COMPUTERIZED SIMULATION; EFFICIENCY; ERRORS; HARMONIC OSCILLATORS; HELIUM 4; HYDROGEN; LIQUIDS; MOLECULES; MONTE CARLO METHOD; ONE-DIMENSIONAL CALCULATIONS; OPTIMIZATION; PATH INTEGRALS; SUPERFLUIDITY; CALCULATION METHODS; ELEMENTS; EVEN-EVEN NUCLEI; FLUIDS; HELIUM ISOTOPES; INTEGRALS; ISOTOPES; LIGHT NUCLEI; NONMETALS; NUCLEI; SIMULATION; STABLE ISOTOPES

Citation Formats

Sakkos, K, Casulleras, J, and Boronat, J. High order Chin actions in path integral Monte Carlo. United States: N. p., 2009. Web. doi:10.1063/1.3143522.
Sakkos, K, Casulleras, J, & Boronat, J. High order Chin actions in path integral Monte Carlo. United States. https://doi.org/10.1063/1.3143522
Sakkos, K, Casulleras, J, and Boronat, J. 2009. "High order Chin actions in path integral Monte Carlo". United States. https://doi.org/10.1063/1.3143522.
@article{osti_21559721,
title = {High order Chin actions in path integral Monte Carlo},
author = {Sakkos, K and Casulleras, J and Boronat, J},
abstractNote = {High order actions proposed by Chin have been used for the first time in path integral Monte Carlo simulations. Contrary to the Takahashi-Imada action, which is accurate to the fourth order only for the trace, the Chin action is fully fourth order, with the additional advantage that the leading fourth-order error coefficients are finely tunable. By optimizing two free parameters entering in the new action, we show that the time step error dependence achieved is best fitted with a sixth order law. The computational effort per bead is increased but the total number of beads is greatly reduced and the efficiency improvement with respect to the primitive approximation is approximately a factor of 10. The Chin action is tested in a one-dimensional harmonic oscillator, a H{sub 2} drop, and bulk liquid {sup 4}He. In all cases a sixth-order law is obtained with values of the number of beads that compare well with the pair action approximation in the stringent test of superfluid {sup 4}He.},
doi = {10.1063/1.3143522},
url = {https://www.osti.gov/biblio/21559721}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 20,
volume = 130,
place = {United States},
year = {Thu May 28 00:00:00 EDT 2009},
month = {Thu May 28 00:00:00 EDT 2009}
}