Quantum nuclei: (ab initio) path integral molecular dynamics for static and dynamic observables

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.

Presentation (PDF File)

Back to Hands-on Summer School: Electronic Structure Theory for Materials and (Bio)molecules