Investigating electron tunnelling using path integral Monte Carlo

Stone, Samuel Leigh 2011. Investigating electron tunnelling using path integral Monte Carlo. MPhil Thesis, Cardiff University. Item availability restricted.

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Abstract

The problem of electron tunnelling was tackled using a path integral Monte Carlo approach, based upon the established technique of using the Trotter theorem to transform Feynman's path integral approach into a system able to be modelled classically. The multi{slice approach to Metropolis Monte Carlo path integral simulation was coupled with the method of expanded ensembles, a technique for calculating the free energy of a system. This enabled the simple calculation of kink free energy differences for complicated potentials, allowing the tunnelling splitting and thus the electron's quantum mechanical tunnelling time to be obtained. Code was developed that allows complex electron tunnelling systems to be studied.

Item Type:	Thesis (MPhil)
Status:	Unpublished
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Date of First Compliant Deposit:	30 March 2016
Last Modified:	19 Mar 2016 23:11
URI:	https://orca.cardiff.ac.uk/id/eprint/41962

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