A chainofstates acceleration method for the efficient location of minimum energy paths
Abstract
We describe a robust and efficient chainofstates method for computing Minimum Energy Paths (MEPs) associated to barriercrossing events in polyatomic systems, which we call the acceleration method. The path is parametrized in terms of a continuous variable t ∈ [0, 1] that plays the role of time. In contrast to previous chainofstates algorithms such as the nudged elastic band or string methods, where the positions of the states in the chain are taken as variational parameters in the search for the MEP, our strategy is to formulate the problem in terms of the second derivatives of the coordinates with respect to t, i.e., the state accelerations. We show this to result in a very simple and efficient method for determining the MEP. We describe the application of the method to a series of test cases, including two lowdimensional problems and the StoneWales transformation in C{sub 60}.
 Authors:
 Instituto de Ciencia de Materiales de Madrid (ICMM–CSIC), Campus de Cantoblanco, 28049 Madrid (Spain)
 Departamento de Física de la Materia Condensada and IFIMAC, Universidad Autónoma de Madrid, 28049 Madrid (Spain)
 Publication Date:
 OSTI Identifier:
 22493209
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACCELERATION; ALGORITHMS; COORDINATES; DIFFUSION BARRIERS; FULLERENES; TRANSFORMATIONS; VARIATIONAL METHODS
Citation Formats
Hernández, E. R., Email: Eduardo.Hernandez@csic.es, Herrero, C. P., and Soler, J. M. A chainofstates acceleration method for the efficient location of minimum energy paths. United States: N. p., 2015.
Web. doi:10.1063/1.4935110.
Hernández, E. R., Email: Eduardo.Hernandez@csic.es, Herrero, C. P., & Soler, J. M. A chainofstates acceleration method for the efficient location of minimum energy paths. United States. doi:10.1063/1.4935110.
Hernández, E. R., Email: Eduardo.Hernandez@csic.es, Herrero, C. P., and Soler, J. M. 2015.
"A chainofstates acceleration method for the efficient location of minimum energy paths". United States.
doi:10.1063/1.4935110.
@article{osti_22493209,
title = {A chainofstates acceleration method for the efficient location of minimum energy paths},
author = {Hernández, E. R., Email: Eduardo.Hernandez@csic.es and Herrero, C. P. and Soler, J. M.},
abstractNote = {We describe a robust and efficient chainofstates method for computing Minimum Energy Paths (MEPs) associated to barriercrossing events in polyatomic systems, which we call the acceleration method. The path is parametrized in terms of a continuous variable t ∈ [0, 1] that plays the role of time. In contrast to previous chainofstates algorithms such as the nudged elastic band or string methods, where the positions of the states in the chain are taken as variational parameters in the search for the MEP, our strategy is to formulate the problem in terms of the second derivatives of the coordinates with respect to t, i.e., the state accelerations. We show this to result in a very simple and efficient method for determining the MEP. We describe the application of the method to a series of test cases, including two lowdimensional problems and the StoneWales transformation in C{sub 60}.},
doi = {10.1063/1.4935110},
journal = {Journal of Chemical Physics},
number = 18,
volume = 143,
place = {United States},
year = 2015,
month =
}

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