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Locating transition states on potential energy surfaces by the gentlest ascent dynamics
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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.
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BOFILL I VILLÀ, Josep M., QUAPP, Wolfgang and CABALLERO PUIG, Marc. Locating transition states on potential energy surfaces by the gentlest ascent dynamics. Chemical Physics Letters. 2013. Vol. 583, num. 203-208. ISSN 0009-2614. [consulted: 19 of August of 2026]. Available at: https://hdl.handle.net/2445/152911