Phys. Rev. Lett. 90, 238302 (2003) [4 pages]Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular DynamicsReceived 6 December 2002; published 9 June 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. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.90.238302
DOI:
10.1103/PhysRevLett.90.238302
PACS:
82.20.Kh
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