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The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): application to charge migration in radical cations

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Title: The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): application to charge migration in radical cations
Authors: Jenkins, AJ
Spinlove, K
Vacher, M
Worth, GA
Robb, MA
Item Type: Journal Article
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.
Issue Date: 7-Sep-2018
Date of Acceptance: 21-Aug-2018
URI: http://hdl.handle.net/10044/1/63127
DOI: https://dx.doi.org/10.1063/1.5038428
ISSN: 0021-9606
Publisher: AIP Publishing
Journal / Book Title: Journal of Chemical Physics
Volume: 149
Issue: 9
Copyright Statement: © 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/)
Keywords: Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status: Published
Article Number: 094108
Online Publication Date: 2018-09-07
Appears in Collections:Chemistry
Faculty of Natural Sciences