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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 modeling, but could also be useful to undergraduate students interested in doing a research project on the topic.
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.
A re-cap of molecular dynamics and related sampling techniques
An introduction to the basic theory of path integral methods
Advanced estimators to compute momentum-dependent observables
Accelerated path integrals to reduce the computational cost, including ring-polymer contractions, high-order path integral Hamiltonians and colored-noise methods
Approximate techniques for quantum dynamics based on the path integral formalism: ring-polymer MD
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
Who can take this course?
Unfortunately, learners residing in one or more of the following countries or regions will not be able to register for this course: Iran, Cuba and the Crimea region of Ukraine. While edX has sought licenses from the U.S. Office of Foreign Assets Control (OFAC) to offer our courses to learners in these countries and regions, the licenses we have received are not broad enough to allow us to offer this course in all locations. edX truly regrets that U.S. sanctions prevent us from offering all of our courses to everyone, no matter where they live.
Who can take this course?
Unfortunately, learners residing in one or more of the following countries or regions will not be able to register for this course: Iran, Cuba and the Crimea region of Ukraine. While edX has sought licenses from the U.S. Office of Foreign Assets Control (OFAC) to offer our courses to learners in these countries and regions, the licenses we have received are not broad enough to allow us to offer this course in all locations. edX truly regrets that U.S. sanctions prevent us from offering all of our courses to everyone, no matter where they live.
