Green, JA and Shalashilin, D (2015) Benchmark calculation for tunnelling through a multidimensional asymmetric double well potential. Chemical Physics Letters, 641. 173 - 180. ISSN 0009-2614
Abstract
A benchmark calculation is presented for the quantum dynamics of tunnelling through a multidimensional asymmetric double well potential. A model Hamiltonian is used with a 1-dimensional tunnelling mode coupled to an (M − 1)-dimensional harmonic bath, a system-bath problem. The benchmark calculation uses a basis set expansion of the wavefunction, with separate basis functions for the system and bath. Indistinguishability of configurations is exploited to greatly reduce the expense of the calculation, and a fully converged result is achieved. Comparison is offered to existing quantum dynamical methods that have tested this model problem, and further benchmark results not previously studied are presented.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2015, Published by Elsevier B.V. This is an author produced version of a paper published in Chemical Physics Letters. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
|
Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 30 Oct 2015 09:57 |
Last Modified: | 15 Nov 2016 21:05 |
Published Version: | http://dx.doi.org/10.1016/j.cplett.2015.10.073 |
Status: | Published |
Publisher: | Elsevier |
Identification Number: | 10.1016/j.cplett.2015.10.073 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:91324 |