Green, JA, Grigolo, A, Ronto, M et al. (1 more author) (2016) A two-layer approach to the coupled coherent states method. Journal of Chemical Physics, 144 (2). 024111-024111. ISSN 0021-9606
Abstract
In this paper a two-layer scheme is outlined for the coupled coherent states (CCS) method, dubbed two-layer CCS (2L-CCS). The theoretical framework is motivated by that of the multiconfigurational Ehrenfest (MCE) method, where different dynamical descriptions are used for different subsystems of a quantum mechanical system. This leads to a flexible representation of the wavefunction, making the method particularly suited to the study of composite systems. It was tested on a 20-dimensional asymmetric system-bath tunnelling problem, with results compared to a benchmark calculation, as well as existing CCS, MP/SOFT and CI expansion methods. The two-layer method was found to lead to improved short and long term propagation over standard CCS, alongside improved numerical efficiency and parallel scalability. These promising results provide impetus for future development of the method for on-the-fly direct dynamics calculations.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | (c) 2016, American Institute of Physics (AIP). This is an author produced version of a paper published in Journal of Chemical Physics. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | quantum dynamics, trajectory-based methods, coherent states, tunnelling, system-bath, wavefunction |
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) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) |
Funding Information: | Funder Grant number EPSRC EP/J019240/1 EPSRC EP/I014500/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 23 Dec 2015 11:50 |
Last Modified: | 30 Jun 2020 14:50 |
Published Version: | http://dx.doi.org/10.1063/1.4939205%EE%98%8E |
Status: | Published |
Publisher: | American Institute of Physics (AIP) |
Identification Number: | 10.1063/1.4939205 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:93050 |