DOI: 10.1063/1.466098. Approximate solution of the classical Liouville equation using Gaussian phase packet dynamics: Application to enhanced equilibrium averaging and global optimization

Approximate solution of the classical Liouville equation using Gaussian phase packet dynamics: Application to enhanced equilibrium averaging and global optimization

10.1063/1.466098

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An approximate method for integrating the Liouville equation to obtain the time-dependent classical phase space density distribution at constant energy or temperature is presented. The density distribution of each degree of freedom is represented by a single Gaussian phase packet (GPP) whose center and width obey variationally optimized equations of motion. The constant energy dynamics is applied to the calculation of equilibrium thermodynamic averages for a Lennard-Jones cluster and fluid to demonstrate the feasibility and utility of this approximate method for the simulation of many-body condensed phase systems. The rate of kinetic energy equipartitioning is examined for GPP dynamics using a generalization of the ergodic measure and found to be significantly faster than for standard molecular dynamics simulation. A global optimization algorithm is developed based on simulated annealing of the phase space density distribution. This method is applied to the global energy minimization of Lennard-Jones clusters and found to be superior to simulated annealing methods employing classical point particles.

Bibliography

Ma, J., Hsu, D., & Straub, J. E. (1993). Approximate solution of the classical Liouville equation using Gaussian phase packet dynamics: Application to enhanced equilibrium averaging and global optimization. The Journal of Chemical Physics, 99(5), 4024â4035.

Authors 3

Jianpeng Ma (first)
D. Hsu (additional)
John E. Straub (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 4:57 p.m.)
Indexed	3 months, 1 week ago (May 21, 2025, 5:09 p.m.)
Issued	31 years, 11 months ago (Sept. 1, 1993)
Published	31 years, 11 months ago (Sept. 1, 1993)
Published Print	31 years, 11 months ago (Sept. 1, 1993)

Funders 0

None

BibTeX

@article{Ma_1993, title={Approximate solution of the classical Liouville equation using Gaussian phase packet dynamics: Application to enhanced equilibrium averaging and global optimization}, volume={99}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.466098}, DOI={10.1063/1.466098}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ma, Jianpeng and Hsu, D. and Straub, John E.}, year={1993}, month=sep, pages={4024–4035} }

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