Modeling of thermodynamics of quantum systems via path-integral Monte Carlo methods

Abstract

The thesis focuses on the path integral Monte Carlo method. This method is used for simulations of quantum systems at nonzero temperature in order to obtain the thermodynamical properties. The thesis focuses on either, the theoretical aspect, where the concept of spectral measure is used to correctly derive the path integral, and also the implementation of the method. The parallel library lib4πMC has been developed using the cartesian and Fourier path representation in connection with the parallel tempering algoritm to enhance the ergodicity of the simulation. Simulations of selected systems have been performed to verify the implementation.