Richings, GW;
Worth, GA;
(2017)
Multi-state non-adiabatic direct-dynamics on propagated diabatic potential energy surfaces.
Chemical Physics Letters
, 683
pp. 606-612.
10.1016/j.cplett.2017.03.032.
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Abstract
An extension of a recent diabatisation scheme for use in direct-dynamics variational multi-configuration Gaussian (DD-vMCG) quantum dynamics calculations is presented which allows the treatment of systems with more than two electronic states. Methodological updates to the DD-vMCG implementation are presented along with applications of the method to 2-, 3- and 4-state models of the butatriene cation. As a demonstration of the utility of the method, results of 3-state, full-dimensional calculations on the DNA base, thymine, are included, showing the energy dissipation through wavefunction population transfer between states.
| Type: | Article |
|---|---|
| Title: | Multi-state non-adiabatic direct-dynamics on propagated diabatic potential energy surfaces |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.cplett.2017.03.032 |
| Publisher version: | http://dx.doi.org/10.1016/j.cplett.2017.03.032 |
| Language: | English |
| Additional information: | publisher: Elsevier articletitle: Multi-state non-adiabatic direct-dynamics on propagated diabatic potential energy surfaces journaltitle: Chemical Physics Letters articlelink: http://dx.doi.org/10.1016/j.cplett.2017.03.032 content_type: article copyright: © 2017 Elsevier B.V. All rights reserved. |
| Keywords: | Direct-dynamics, Diabatisation, vMCG, Thymine |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10037900 |
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