DOI: 10.1063/1.1493184. Improved heat capacity estimator for path integral simulations

Improved heat capacity estimator for path integral simulations

10.1063/1.1493184

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

New path integral Monte Carlo constant volume specific heat (CV) estimators are presented that improve upon the thermodynamic, virial, and centroid virial CV estimators via a free particle projection. These projected estimators significantly reduce the numerical noise of the traditional estimators. The new projected thermodynamic estimator has particular advantages when derivatives of the potential are expensive to evaluate. A double virial estimator is derived for real space path integrals and comparisons are made to it. The centroid virial estimators are found to be significantly better than the noncentroid virial estimators.

Bibliography

Glaesemann, K. R., & Fried, L. E. (2002). Improved heat capacity estimator for path integral simulations. The Journal of Chemical Physics, 117(7), 3020â3026.

Authors 2

Kurt R. Glaesemann (first)
Laurence E. Fried (additional)

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Dates

Type	When
Created	22 years, 11 months ago (Sept. 18, 2002, 1:44 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 11:11 a.m.)
Indexed	3 months, 3 weeks ago (April 30, 2025, 2:24 a.m.)
Issued	23 years ago (Aug. 15, 2002)
Published	23 years ago (Aug. 15, 2002)
Published Print	23 years ago (Aug. 15, 2002)

Funders 0

None

BibTeX

@article{Glaesemann_2002, title={Improved heat capacity estimator for path integral simulations}, volume={117}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1493184}, DOI={10.1063/1.1493184}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Glaesemann, Kurt R. and Fried, Laurence E.}, year={2002}, month=aug, pages={3020–3026} }

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