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String method for the study of rare events
Open accessAbstract
We present an efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e., smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in configuration space. Free energy barriers and transition rates can then be determined by a standard umbrella sampling around the string. Applications to Lennard-Jones cluster rearrangement and thermally induced switching of a magnetic film are presented.
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Cites
Reaction-rate theory: fifty years after Kramers
Hänggi, P., Talkner, P., & Borkovec, M. (1990) · Reviews of Modern Physics · doi:10.1103/revmodphys.62.251 · Cited by 6,154
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
Using 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
Obtaining reaction coordinates by likelihood maximization
Peters, B., & Trout, B. L. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2234477 · Cited by 417
Peters, B., Heyden, A., Bell, A. T., & Chakraborty, A. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1691018 · Cited by 384
Rohrdanz, M. A., Zheng, W., & Clementi, C. (2013) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-040412-110006 · Cited by 242
Metadata
- Authors
- E, W., Ren, W., & Vanden-Eijnden, E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2002-08-12
- Volume
- 66
- Issue
- 5
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1986614779
- Cited by
- 1,308
- References
- 1
- FWCI
- 11.53
- Type
- journal article
- Language
- en
- Open access
- green
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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.