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Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
Open accessAbstract
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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Citations
Cites
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626
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Cited by
Laio, A., & Gervasio, F. L. (2008) · Reports on Progress in Physics · doi:10.1088/0034-4885/71/12/126601 · Cited by 1,619
Self-citationUsing collective variables to drive molecular dynamics simulations
Fiorin, G., Klein, M. L., & Hénin, J. (2013) · Molecular Physics · doi:10.1080/00268976.2013.813594 · Cited by 1,053
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
Marx, D. (2006) · ChemPhysChem · doi:10.1002/cphc.200600128 · Cited by 920
Assessing the Accuracy of Metadynamics
Laio, A., Rodriguez-Fortea, A., Gervasio, F. L., Ceccarelli, M., & Parrinello, M. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp045424k · Cited by 517
Self-citationAqueous dye-sensitized solar cells
Bella, F., Gerbaldi, C., Barolo, C., & Grätzel, M. (2015) · Chemical Society Reviews · doi:10.1039/c4cs00456f · Cited by 470
Metadata
- Authors
- Iannuzzi, M., Laio, A., & Parrinello, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2003-06-09
- Volume
- 90
- Issue
- 23
- Pages
- 238302-238302
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1977569451
- Cited by
- 821
- References
- 2
- FWCI
- 17.92
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Iannuzzi, M., Laio, A., & Parrinello, M. (2003). Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics. Physical Review Letters. https://doi.org/10.1103/physrevlett.90.238302
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
