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

被引:665
作者
Iannuzzi, M
Laio, A
Parrinello, M
机构
[1] CSCS, CH-6928 Manno, Switzerland
[2] ETH, CH-8093 Zurich, Switzerland
关键词
D O I
10.1103/PhysRevLett.90.238302
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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.
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页数:4
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