A Simplified Eigenvector-Following Technique for Locating Transition Points in an Energy Landscape

We derive an eigenvector-following technique for locating transition points in an N-dimensional energy landscape. A separate Lagrange multiplier is used for each eigendirection to provide maximum flexibility in determining step sizes. In contrast to previous techniques based on a similar approach, w...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-10, Vol.109 (42), p.9578-9583
Main Authors: Mauro, John C, Loucks, Roger J, Balakrishnan, Jitendra
Format: Article
Language:English
Subjects:
Algorithms
Computer Simulation
Models, Chemical
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Summary:We derive an eigenvector-following technique for locating transition points in an N-dimensional energy landscape. A separate Lagrange multiplier is used for each eigendirection to provide maximum flexibility in determining step sizes. In contrast to previous techniques based on a similar approach, we provide a simple algorithm for choosing specific values of these Lagrange multipliers. We demonstrate the robustness of the algorithm using two-dimensional Cerjan−Miller and Adams landscapes. The technique has also been applied to the S12 molecular cluster.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp053581t