An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular\n Dynamics

2013/08/19 by Timothy J. H. Hele, Hele, Timothy J. H. · 4 citations
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.48550/arxiv.1308.3950

Abstract

In this thesis I generalize Ring Polymer Molecular Dynamics (RPMD) rate\ntheory to electronically non-adiabatic systems, followed by application to two\none-dimensional curve crossing models and a multidimensional spin-boson model.\n

Citations

• The Principles of Quantum Mechanics
• Techniques and Applications of Path Integration

Cited by

• The Spin-MInt Algorithm: an Accurate and Symplectic Propagator for the Spin-Mapping Representation of Nonadiabatic Dynamics
• On the electronic path integral normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamics
• On decoherence in surface hopping: the nonadiabaticity threshold
• Nonadiabatic ImF instanton rate theory

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• Nonadiabatic ring-polymer instanton rate theory: a generalised dividing-surface approach
• Artificial Thermalization in Ring-Polymer Molecular Dynamics: The Breakdown of RPMD for Gas-Phase Reactions with Pre-Reactive Complexes and How to Fix It