Path Integral Methods in Atomistic Modelling

The course provides an introduction to the use of path integral methods in atomistic simulations.

The path integral formalism allows to introduce quantum mechanical effects on the equilibrium and (approximately) time-dependent behavior of atomic nuclei, which is relevant from cryogenic temperatures to room temperature and above, particularly for systems that contain light elements.

The course covers the basic theory, as well as some relatively advanced topics - how to accelerate path integral simulations, and how to extract approximate quantum dynamics and reaction rates. It combines recorded lectures, written notes and hands-on tutorials using research software. It targets primarily graduate students with a basic understanding of the problems inherent in atomic-scale modeling, but could also be useful to undergraduate students interested in doing a research project on the topic.