Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele (2003). Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics. Physical Review Letters, 90(23):238302.
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 metady- namics. 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.
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 metady- namics. 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.
| Item Type: | Journal Article, refereed, original work |
|---|---|
| Communities & Collections: | 07 Faculty of Science > Department of Chemistry |
| Dewey Decimal Classification: | 540 Chemistry |
| Scopus Subject Areas: | Physical Sciences > General Physics and Astronomy |
| Language: | English |
| Date: | 2003 |
| Deposited On: | 05 Jul 2017 15:34 |
| Last Modified: | 26 Jan 2022 13:09 |
| Publisher: | American Physical Society |
| ISSN: | 0031-9007 |
| OA Status: | Green |
| Publisher DOI: | https://doi.org/10.1103/PhysRevLett.90.238302 |
Iannuzzi, Marcella