Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics

Phys Rev Lett. 2003 Jun 13;90(23):238302. doi: 10.1103/PhysRevLett.90.238302. Epub 2003 Jun 9.

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.