M Iannuzzi, A Laio, M Parrinello,
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
PHYSICAL REVIEW LETTERS, 90, 238302 (2003)
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.