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April 1, 1994The Journal of Chemical Physics375 citations

The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties

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JCJianshu CaoGVGregory A. Voth

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Abstract

A formulation of quantum statistical mechanics is discussed in which the Feynman path centroid density in Feynman path integration is recast as the central statistical distribution used to average equilibrium and dynamical quantities. In this formulation, the path integral centroid density occupies the same role as the Boltzmann density in classical statistical mechanics. Therefore, the statistical ensemble of imaginary time path centroid configurations provides the distribution which is used to average the appropriately formulated effective operators and imaginary time correlation functions. An accurate renormalized diagrammatic perturbation theory for the centroid density and centroid-constrained imaginary time propagator will also be described with particular emphasis given to the mathematical advantages arising from the centroid-based formulation. The present paper is concerned with the calculation of equilibrium properties from the centroid perspective, while the companion paper describes a centroid-based formalism for calculating dynamical time correlation functions.

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Cite This Study

Cao et al. (1994) studied this question.

synapsesocial.com/papers/6a12bec15bb7edc7189e36c4https://doi.org/10.1063/1.467175
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