title: Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.
abstract: The possibility of observing chemical reactions in ab initio molecular dynamics runs is severely hindered by the short simulation time accessible. We propose a new method for accelerating the reaction process, based on the ideas of the extended Lagrangian and coarse-grained non-Markovian metadynamics. We demonstrate that by this method it is possible to simulate reactions involving complex atomic rearrangements and very large energy barriers in runs of a few picoseconds.
authors.affiliation: CSCS (Centro Svizzero di Calcolo Scientifico), via Cantonale, CH-6928 Manno and Physical Chemistry ETH, Hönggerberg HCI, CH-8093 Zurich, Switzerland.
authors.forename: Marcella
authors.initials: M
authors.lastname: Iannuzzi
authors.forename: Alessandro
authors.initials: A
authors.lastname: Laio
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello