Dynamical dimer method for the determination of transition states with ab initio molecular dynamics
classification
⚛️ physics.comp-ph
cond-mat.mtrl-sci
keywords
methoddeterminationdimerdynamicaldynamicsformulationmolecularstates
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A dynamical formulation of the dimer method for the determination of transition states is presented. The method is suited for ab-initio molecular dynamics using the fictitious Lagrangian formulation. The method has been applied to the con-rotatory ring opening of chloro-cyclo-butadiene, an example, where the application of the drag method is problematic.
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