Baeurle, Stephan A. and Martonak, Roman and Parrinello, Michele (2002) A field-theoretical approach to simulation in the classical canonical and grand canonical ensemble. JOURNAL OF CHEMICAL PHYSICS, 117 (7). pp. 3027-3039. ISSN 0021-9606
Full text not available from this repository. (Request a copy)Abstract
In this paper we present a new approach to simulation methods for classical statistical mechanics relying on a field-theoretical formalism. It is based on applying the complex Hubbard-Stratonovich transformation to the canonical and grand-canonical partition function, which allows one to reexpress their particle representation in terms of a functional integral over a fluctuating auxiliary field. The thermodynamic averages from the resulting field representations can then be calculated with a conventional Monte Carlo algorithm. We explored the applicability of the auxiliary field methodology for both the canonical and grand-canonical ensemble using a system of particles interacting through a purely repulsive Gaussian pair potential in a broad range of external parameters. In the grand-canonical case this technique represents an alternative to standard grand-canonical Monte Carlo methods. Generally providing a framework for simulating classical particle systems within a continuum formalism can be useful for multiscale modeling where the field or continuum description naturally appears within quantum mechanics on smaller length scales and within classical mechanics on larger ones. (C) 2002 American Institute of Physics.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MONTE-CARLO METHOD; GAUSSIAN CORE MODEL; MOLECULAR-DYNAMICS; ELECTRONIC-STRUCTURE; FUNCTIONAL-INTEGRALS; SIGN PROBLEM; LIQUID; SYSTEMS; FLUIDS; STATES; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > PD Dr. Stephan Baeurle |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 Sep 2021 05:11 |
| Last Modified: | 07 Sep 2021 05:11 |
| URI: | https://pred.uni-regensburg.de/id/eprint/39980 |
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