Hybrid Monte Carlo implementation of the Fourier path integral algorithm

Chakravarty, Charusita (2005) Hybrid Monte Carlo implementation of the Fourier path integral algorithm Journal of Chemical Physics, 123 (2). 024104_1-024104_12. ISSN 0021-9606

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Official URL: http://link.aip.org/link/?JCPSA6/123/024104/1

Related URL: http://dx.doi.org/10.1063/1.1990114

Abstract

This paper formulates a hybrid Monte Carlo implementation of the Fourier path integral (FPI-HMC) approach with partial averaging. Such a hybrid Monte Carlo approach allows one to generate collective moves through configuration space using molecular dynamics while retaining the computational advantages associated with the Fourier path integral Monte Carlo method. In comparison with the earlier Metropolis Monte Carlo implementations of the FPI algorithm, the present HMC method is shown to be significantly more efficient for quantum Lennard-Jones solids and suggests that such algorithms may prove useful for efficient simulations of a range of atomic and molecular systems.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
ID Code:6078
Deposited On:19 Oct 2010 10:20
Last Modified:19 Oct 2010 10:20

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