Ab initio path-integrals and specific applications of the Car-Parrinello approach to problems of aqueous ion solvation and transport
Presenter
December 7, 2008
Keywords:
- molecular dynamics
MSC:
- 92E10
Abstract
In this tutorial, we will show how to incorporate nuclear quantum effects into an
ab initio molecular dynamics calculation via the Feynman path-integral formulation
of quantum statistical mechanics. Important algorithmic advances needed to accelerate
the convergence of the calculations will be discussed as well as approximation
dynamical path-integral schemes. Finally, an application of the ab initio molecular
dynamics and ab initio path-integral approaches to the problem of the solvation and
transport of topological charged defects in water will be discussed.