Path Integral Methods in Atomistic Modelling
École polytechnique fédérale de Lausanne
The course provides an introduction to the use of path integral methods in atomistic simulations. 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 model...
About this Course
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.
What You'll Learn
- A re-cap of molecular dynamics and related sampling techniquesAn introduction to the basic theory of path integral methodsAdvanced estimators to compute momentum-dependent observablesAccelerated path integrals to reduce the computational cost, including ring-polymer contractions, high-order path integral Hamiltonians and colored-noise methodsApproximate techniques for quantum dynamics based on the path integral formalism: ring-polymer MD
Instructors
Michele Ceriotti
Professor
Mariana Rossi
Dr
Thomas Markland
Professor
David Manolopoulos
Professor