Locating transition states on potential energy surfaces by the gentlest ascent dynamics

•Finds transition states on potential energy surfaces using minimum information.•Easy to implement, it only needs an integrator of a first order ordinary differential equation.•Large convergence region.•The algorithm behaves like a growing string method. The system of ordinary differential equations...

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Bibliographic Details
Published inChemical physics letters Vol. 583; pp. 203 - 208
Main Authors Bofill, Josep Maria, Quapp, Wolfgang, Caballero, Marc
Format Journal Article
LanguageEnglish
Published Elsevier B.V 17.09.2013
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Summary:•Finds transition states on potential energy surfaces using minimum information.•Easy to implement, it only needs an integrator of a first order ordinary differential equation.•Large convergence region.•The algorithm behaves like a growing string method. The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) has been derived which was previously proposed [W. E and X. Zhou, Nonlinearity 24, 1831 (2011)]. For this purpose we use diverse projection operators to a given initial direction. Using simple examples we explain the two possibilities of a GAD curve: it can directly find the transition state by a gentlest ascent, or it can go the roundabout way over a turning point and then find the transition state going downhill along its ridge. An outlook to generalised formulas for higher order saddle-points is added.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2013.07.074