title: Free-energy landscapes from adaptively biased methods: application to quantum systems.
abstract: Several parallel adaptive biasing methods are applied to the calculation of free-energy pathways along reaction coordinates, choosing as a difficult example the double-funnel landscape of the 38-atom Lennard-Jones cluster. In the case of classical statistics, the Wang-Landau and adaptively biased molecular-dynamics (ABMD) methods are both found efficient if multiple walkers and replication and deletion schemes are used. An extension of the ABMD technique to quantum systems, implemented through the path-integral MD framework, is presented and tested on Ne38 against the quantum superposition method.
authors.affiliation: LASIM, Université de Lyon, CNRS UMR 5579, 43 Bd du 11 Novembre 1918, F69622 Villeurbanne Cedex, France. fcalvo@lasim.univ-lyon1.fr
authors.forename: F
authors.initials: F
authors.lastname: Calvo