An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular Dynamics

Timothy J. H. Hele

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arXiv · 1308.3950

An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular Dynamics

Timothy J. H. Hele

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Abstract

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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Timothy J. H. Hele. 2013-08-19. An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular Dynamics. https://arxiv.org/abs/1308.3950

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