An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular Dynamics

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.

Thesis submitted for Part II Chemistry of MChem degree, Oxford University, June 2011. Supervised by Prof David E. Manolopoulos FRS. 89 pages, 15 figures (including cover image)

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• State Dependent Ring Polymer Molecular Dynamics for Investigating Excited Nonadiabatic Dynamics
• Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate thermal reaction rates?
• Thermal quantum time-correlation functions from classical-like dynamics
• On detailed balance in nonadiabatic dynamics: From spin spheres to equilibrium ellipsoids
• Non-Adiabatic Ring Polymer Molecular Dynamics with Spin Mapping Variables
• Multistate ring polymer instantons and nonadiabatic reaction rates
• Non-adiabatic Ring Polymer Molecular Dynamics in the Phase Space of the SU(N) Lie Group
• Electronic energies from coupled fermionic 'Zombie' states imaginary time evolution
• State Space Path Integrals for Electronically Nonadiabatic Reaction Rates