Enhanced sampling in numerical path integration: an approximation for the quantum statistical density matrix based on the nonextensive thermostatistics.

Here we examine a proposed approximation for the quantum statistical density matrix motivated by the nonextensive thermostatistics of Tsallis and co-workers. The approximation involves replacing the physical potential energy with an effective one, corresponding to a generalized nonextensive statistical ensemble. We examine the convergence properties of averages calculated using the effective potential, and introduce a related method for enhanced sampling in numerical path integration. As a necessary measure, path integral energy estimators are introduced for potentials that involve explicit temperature dependence. This sampling method is found to be effective for path integral simulations involving broken ergodicity.