Path Integral Methods in Atomistic Modelling

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 is conceived as a series of lectures on topics of increasing difficulty and specialization. For each topic, the complete course will provide a set of lecture notes, complete with pen-and-paper exercises, recorded lectures, and practical exercises based on jupyter notebooks and an advanced molecular dynamics code. The various chapters and content will appear in the coming months, as they become ready.

Molecular Dynamics and Sampling - Michele Ceriotti, EPFL

The basics of path integrals - Mariana Rossi, MPG Hamburg

Advanced path integral methods - Thomas Markland, Stanford

Ring Polymer molecular dynamics - David Manolopoulos, Oxford

Colored-noise methods - Michele Ceriotti, EPFL

Adiabatic ring-polymer rate theory - David Manolopoulos, Oxford

Non-adiabatic ring-polymer rate theory - David Manolopoulos, Oxford