An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular Dynamics

Timothy J. H. Hele

An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular Dynamics

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arxiv 1308.3950 v1 pith:7KPW77LC submitted 2013-08-19 physics.chem-ph

An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular Dynamics

Timothy J. H. Hele This is my paper

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keywords dynamicselectronicallymolecularnon-adiabaticpolymerringapplicationcrossing

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In this thesis I generalize Ring Polymer Molecular Dynamics (RPMD) rate theory to electronically non-adiabatic systems, followed by application to two one-dimensional curve crossing models and a multidimensional spin-boson model.

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The Spin-MInt algorithm is proven symplectic for general K electronic states via explicit verification of the condition MJM^T = J on the coadjoint orbit of the su(K) Lie-Poisson algebra.