期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 109, 期 42, 页码 9578-9583出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp053581t
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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.
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