Adaptive path-integral Monte Carlo methods for accurate computation of molecular thermodynamic properties

Author: Robert Q. Topper, Department of Chemistry, School of Engineering, Cooper Union for the Advancement of Science and Art, 51 Astor Place, New York NY 10003

This article appears in a special volume of Advances in Chemical Physics, focused on "Monte Carlo Methods in Chemical Physics." It's a GREAT volume.

CONTENTS

I. Motivation

II. Theoretical Background

A. Path Integrals in Quantum Dynamics

1. Classical Dynamics and Action Integrals

2. Feynman Path-Integral Quantum Dynamics

B. Quantum Statistical Mechanics and Density Matrices

C. Path-Integral Statistical Mechanics

D. Fourier Representation of the Partition Function

E. Partial Averaging of the Fourier Representation

III. Monte Carlo Approaches to the Molecular Partition Function

A. Uncorrelated Monte Carlo Sampling of Fourier Coefficients

B. Adaptively Optimized Stratified Sampling of Configurations

C. Applications

IV. Summary

Acknowledgments

References

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