Path integral simulations of atomic and molecular systems

Abstract

The path integral picture of the statistical mechanics of quantum many-body systems is presented from the point of view of developing simulation algorithms. Monte Carlo and molecular dynamics techniques for systems of distinguishable quantum particles, bosons and fermions are reviewed. Path integral simulations of atomic liquids and solids, quantum clusters and solvated electrons are described and the usefulness of such techniques for understanding phenomena such as orientational transitions, surface adsorption and rates of quantum processes is discussed.