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Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
Open accessAbstract
A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this space. Even though it is not a genetic algorithm, it is not based on thermodynamics. The efficiency of the method depends strongly on the type of moves that are used to hop into new local minima. Moves that find low-barrier escape-paths out of the present minimum generally lead into low energy minima.
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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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Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
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Metadata
- Authors
- Goedecker, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-06-01
- Volume
- 120
- Issue
- 21
- Pages
- 9911-9917
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2086702546
- Cited by
- 864
- References
- 1
- FWCI
- 5.12
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Goedecker, S. (2004). Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems. The Journal of Chemical Physics. https://doi.org/10.1063/1.1724816
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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.
