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A preconditioning scheme for minimum energy path finding methods
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Makri, Stela, Ortner, Christoph and Kermode, James R. (2019) A preconditioning scheme for minimum energy path finding methods. The Journal of Chemical Physics, 150 (9). 094109. doi:10.1063/1.5064465 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.5064465
Abstract
Popular methods for identifying transition paths between energy minima, such as the nudged elastic band and string methods, typically do not incorporate potential energy curvature information, leading to slow relaxation to the minimum energy path for typical potential energy surfaces encountered in molecular simulation. We propose a preconditioning scheme which, combined with a new adaptive time step selection algorithm, substantially reduces the computational cost of transition path finding algorithms. We demonstrate the improved performance of our approach in a range of examples including vacancy and dislocation migration modeled with both interatomic potentials and density functional theory.
Item Type: | Journal Article | |||||||||||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Potential energy surfaces, Density functionals | |||||||||||||||||||||
Journal or Publication Title: | The Journal of Chemical Physics | |||||||||||||||||||||
Publisher: | American Institute of Physics | |||||||||||||||||||||
ISSN: | 0021-9606 | |||||||||||||||||||||
Official Date: | 2019 | |||||||||||||||||||||
Dates: |
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Volume: | 150 | |||||||||||||||||||||
Number: | 9 | |||||||||||||||||||||
Article Number: | 094109 | |||||||||||||||||||||
DOI: | 10.1063/1.5064465 | |||||||||||||||||||||
Status: | Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||
Date of first compliant deposit: | 6 March 2019 | |||||||||||||||||||||
Date of first compliant Open Access: | 12 March 2019 | |||||||||||||||||||||
RIOXX Funder/Project Grant: |
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