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.
@article{arxiv.1308.3950,
title = {An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular Dynamics},
author = {Timothy J. H. Hele},
journal= {arXiv preprint arXiv:1308.3950},
year = {2013}
}
Comments
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)