Quantum nuclei: (ab initio) path integral molecular dynamics for static and dynamic observables
Presenter
July 25, 2014
Abstract
Mariana Rossi
University of Oxford
In this talk the concepts of path integral molecular dynamics and approximations based on it for the evaluation of dynamical observables in quantum mechanics will be introduced. We will discuss limitations of these methods and techniques to enhance their efficiency, so that they can be used with ab initio potentials.