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
Authors/Creators: |
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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: |
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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: | https://doi.org/10.1016/j.cplett.2015.10.073 |