Zusammenfassung
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. ...
Zusammenfassung
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.
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