A simplified eigenvector-following technique for locating transition points in an energy landscape

John Mauro, Roger J. Loucks, Jitendra Balakrishnan

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Abstract

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 S 12 molecular cluster.

Original languageEnglish (US)
Pages (from-to)9578-9583
Number of pages6
JournalJournal of Physical Chemistry A
Volume109
Issue number42
DOIs
StatePublished - Oct 27 2005

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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