The DOI matches its Crossref record; 22 of the 22 references it cites were found in a registry or an index.
Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
Open accessAbstract
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab initio simulations. Depending on the system a gain in efficiency of 1 to 2 orders of magnitude has been observed, which allows ab initio molecular dynamics of much larger time and length scales than previously thought feasible. It will be demonstrated that the dynamics is correctly reproduced and that high accuracy can be maintained throughout for systems ranging from insulators to semiconductors and even to metals in condensed phases. This development considerably extends the scope of ab initio simulations.
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Cites
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Cited by
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
Behler, J., & Parrinello, M. (2007) · Physical Review Letters · doi:10.1103/physrevlett.98.146401 · Cited by 5,010
Self-citationKühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Self-citationLe, J.-B., Fan, Q.-Y., Li, J.-Q., & Cheng, J. (2020) · Science Advances · doi:10.1126/sciadv.abb1219 · Cited by 269
(2024) · doi:10.3390/ijms25126698 · Cited by 26
Metadata
- Authors
- Kühne, T. D., Krack, M., Mohamed, F. R., & Parrinello, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2007-02-05
- Volume
- 98
- Issue
- 6
- Pages
- 066401-066401
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2034668150
- Cited by
- 462
- References
- 22
- FWCI
- 11.41
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Kühne, T. D., Krack, M., Mohamed, F. R., & Parrinello, M. (2007). Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics. Physical Review Letters. https://doi.org/10.1103/physrevlett.98.066401
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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