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Fitting and using model Hamiltonian in non-adiabatic molecular dynamics simulations

Smale, Jonathan Ross (2012)
Ph.D. thesis, University of Birmingham.

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Abstract

In order to study computationally increasingly complex systems using theoretical methods model Hamiltonians are required to accurately describe the potential energy surface they represent. Also ab-initio methods improve the calculation of the excited states of these complex systems becomes increasingly feasible. One such model Hamiltonian described herein, the Vibronic Coupling Hamiltonian, has previously shown its versitility and ability to describe a variety of non-adiabatic problems. This thesis describes a new method, a genetic algorithm, for the parameterisation of the Vibronic Coupling Hamiltonian to describe both previously calculated potential energy surfaces (allene and pentatetraene) and newly calculated (cyclo-butadiene and toluene) potential energy surfaces. In order to test this genetic algorithm quantum nuclear dynamics calculations were performed using the multi-configurational time dependent hartree method and the results compared to experiment.

Type of Work:Ph.D. thesis.
Supervisor(s):Worth, Graham (Graham A.)
School/Faculty:Colleges (2008 onwards) > College of Engineering & Physical Sciences
Department:School of Chemistry
Subjects:QA75 Electronic computers. Computer science
QD Chemistry
QH426 Genetics
Institution:University of Birmingham
ID Code:3764
This unpublished thesis/dissertation is copyright of the author and/or third parties. The intellectual property rights of the author or third parties in respect of this work are as defined by The Copyright Designs and Patents Act 1988 or as modified by any successor legislation. Any use made of information contained in this thesis/dissertation must be in accordance with that legislation and must be properly acknowledged. Further distribution or reproduction in any format is prohibited without the permission of the copyright holder.
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