Feynman path integral methods for the calculation of benchmark thermochemical
data
Steven L. Mielke
The Feynman path integral formalism, especially when coupled with Monte Carlo
techniques, provides both a powerful scheme for calculating accurate quantum statistical
mechanical benchmarks and a springboard for the development of useful approximation
methods. Metropolis importance sampling permits straightforward calculation of relative
free energies and system properties, but is not directly applicable to the calculation of
absolute partition functions (or equivalently absolute free energies), which is one of the
principal aims of our work. This seminar will review a number of numerical techniques
that have been developed to facilitate the efficient calculation of absolute partition
functions.