DOI: 10.1063/1.480999. A heat capacity estimator for Fourier path integral simulations

A heat capacity estimator for Fourier path integral simulations

10.1063/1.480999

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Previous heat capacity estimators useful in path integral simulations have variances that grow with the number of path variables included. In the present work a new specific heat estimator for Fourier path integral Monte Carlo simulations is derived using methods similar to those used in developing virial energy estimators. The resulting heat capacity estimator has a variance that is roughly independent of the number of Fourier coefficients (kmax) included, and the asymptotic convergence rate is shown to be proportional to 1/kmax2 when partial averaging is included. Quantum Monte Carlo simulations are presented to test the estimator using two one-dimensional models and for Lennard-Jones representations of Ne13. For finite kmax, using numerical methods, the calculated heat capacity is found to diverge at low temperatures for the potential functions studied in this work. Extrapolation methods enable useful results to be determined over a wide temperature range.

Bibliography

Neirotti, J. P., Freeman, D. L., & Doll, J. D. (2000). A heat capacity estimator for Fourier path integral simulations. The Journal of Chemical Physics, 112(9), 3990â3996.

Authors 3

J. P. Neirotti (first)
David L. Freeman (additional)
J. D. Doll (additional)

References 22 Referenced 42

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{'key': '2024020621283847400_r7'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:19 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 7:50 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 6:40 a.m.)
Issued	25 years, 6 months ago (March 1, 2000)
Published	25 years, 6 months ago (March 1, 2000)
Published Print	25 years, 6 months ago (March 1, 2000)

Funders 0

None

BibTeX

@article{Neirotti_2000, title={A heat capacity estimator for Fourier path integral simulations}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.480999}, DOI={10.1063/1.480999}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Neirotti, J. P. and Freeman, David L. and Doll, J. D.}, year={2000}, month=mar, pages={3990–3996} }

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