title: Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics.
abstract: We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.
authors.affiliation: Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Strasse 100, D-33098 Paderborn, Germany.
authors.forename: Christopher
authors.initials: C
authors.lastname: John
authors.affiliation: Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Strasse 100, D-33098 Paderborn, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Spura
authors.affiliation: Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL, United Kingdom.
authors.forename: Scott
authors.initials: S
authors.lastname: Habershon
authors.affiliation: Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Strasse 100, D-33098 Paderborn, Germany and Paderborn Center for Parallel Computing and Institute for Lightweight Design, Department of Chemistry, University of Paderborn, Warburger Strasse 100, D-33098 Paderborn, Germany.
authors.forename: Thomas D
authors.initials: TD
authors.lastname: Kühne