DOI: 10.1063/1.446640. A Monte Carlo method for quantum Boltzmann statistical mechanics using Fourier representations of path integrals

A Monte Carlo method for quantum Boltzmann statistical mechanics using Fourier representations of path integrals

10.1063/1.446640

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

By expanding Feynman path integrals in a Fourier series a practical Monte Carlo method is developed to calculate the thermodynamic properties of interacting systems obeying quantum Boltzmann statistical mechanics. Working expressions are developed to calculate internal energies, heat capacities, and quantum corrections to free energies. The method is applied to the harmonic oscillator, a double-well potential, and clusters of Lennard-Jones atoms parametrized to mimic the behavior of argon. The expansion of the path integrals in a Fourier series is found to be rapidly convergent and the computational effort for quantum calculations is found to be within an order of magnitude of the corresponding classical calculations. Unlike other related methods no special techniques are required to handle systems with strong short-range repulsive forces.

Bibliography

Freeman, D. L., & Doll, J. D. (1984). A Monte Carlo method for quantum Boltzmann statistical mechanics using Fourier representations of path integrals. The Journal of Chemical Physics, 80(11), 5709â5718.

Authors 2

David L. Freeman (first)
Jimmie D. Doll (additional)

References 14 Referenced 86

{'key': '2024021000545929800_r1'}
10.1063/1.437829 / J. Chem. Phys. (1979)
10.1063/1.441588 / J. Chem. Phys. (1981)
10.1063/1.442141 / J. Chem. Phys. (1981)
10.1063/1.444016 / J. Chem. Phys. (1982)
10.1063/1.438688 / J. Chem. Phys. (1979)
10.1063/1.445601 / J. Chem. Phys. (1983)
10.1063/1.446919 / J. Chem. Phys. (1984)
{'key': '2024021000545929800_r9'}
10.1063/1.1699114 / J. Chem. Phys. (1953)
10.1063/1.431444 / J. Chem. Phys. (1975)
{'key': '2024021000545929800_r12'}
{'key': '2024021000545929800_r13'}
10.1063/1.1679638 / J. Chem. Phys. (1973)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 12:18 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:12 p.m.)
Indexed	1 year ago (Aug. 2, 2024, 8:36 a.m.)
Issued	41 years, 2 months ago (June 1, 1984)
Published	41 years, 2 months ago (June 1, 1984)
Published Print	41 years, 2 months ago (June 1, 1984)

Funders 0

None

BibTeX

@article{Freeman_1984, title={A Monte Carlo method for quantum Boltzmann statistical mechanics using Fourier representations of path integrals}, volume={80}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.446640}, DOI={10.1063/1.446640}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Freeman, David L. and Doll, Jimmie D.}, year={1984}, month=jun, pages={5709–5718} }

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