Jenkins, AJ;
Spinlove, KE;
Vacher, M;
Worth, GA;
Robb, MA;
(2018)
The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations.
Journal of Chemical Physics
, 149
(9)
10.1063/1.5038428.
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Abstract
An algorithm is described for quantum dynamics where an Ehrenfest potential is combined with fully quantum nuclear motion (Quantum-Ehrenfest, Qu-Eh). The method is related to the single-set variational multi-configuration Gaussian approach (vMCG) but has the advantage that only a single quantum chemistry computation is required at each time step since there is only a single time-dependent potential surface. Also shown is the close relationship to the “exact factorization method.” The quantum Ehrenfest method is compared with vMCG for study of electron dynamics in a modified bismethylene-adamantane cation system. Illustrative examples of electron-nuclear dynamics are presented for a distorted allene system and for HCCI+ where one has a degenerate Π system.
| Type: | Article |
|---|---|
| Title: | The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.5038428 |
| Publisher version: | https://doi.org/10.1063/1.5038428 |
| Language: | English |
| Additional information: | © 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/1.5038428 |
| 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-pp.ucl.ac.uk/id/eprint/10056533 |
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