Title: Ehrenfest Methods for Electron and Nuclear Dynamics
Abstract: Chapter 15 Ehrenfest Methods for Electron and Nuclear Dynamics Adam Kirrander, Adam Kirrander EaStCHEM, School of Chemistry, University of Edinburgh, David Brewster Road, EH9 3FJ, Edinburgh United KingdomSearch for more papers by this authorMorgane Vacher, Morgane Vacher [email protected] Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 538, 751 21 Uppsala SwedenSearch for more papers by this author Adam Kirrander, Adam Kirrander EaStCHEM, School of Chemistry, University of Edinburgh, David Brewster Road, EH9 3FJ, Edinburgh United KingdomSearch for more papers by this authorMorgane Vacher, Morgane Vacher [email protected] Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 538, 751 21 Uppsala SwedenSearch for more papers by this author Book Editor(s):Leticia González, Leticia González Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, AustriaSearch for more papers by this authorRoland Lindh, Roland Lindh Department of Chemistry – BMC, Uppsala University, SwedenSearch for more papers by this author First published: 23 November 2020 https://doi.org/10.1002/9781119417774.ch15 AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Summary Rapid advances in ultrafast experiments have contributed to the rise of trajectory-based methods for describing nonadiabatic dynamics of molecular systems. In the present Chapter, we review theoretical methods that represent the time-dependent nuclear wave packet with trajectories that evolve classically on mean-field potential energy surfaces. The simplest form is the Ehrenfest method, which employs an ensemble of independent trajectories. We also present the Multi-Configurational Ehrenfest method in which Ehrenfest trajectories are used as a basis to solve the time-dependent Schrödinger equation. Strategies for overcoming the limitations of the methods are also discussed. Finally, we present applications of these simulation methods to electron dynamics induced by attosecond photoionisation and to nuclear dynamics probed by ultrafast x-ray scattering. Quantum Chemistry and Dynamics of Excited States: Methods and Applications RelatedInformation
Publication Year: 2020
Publication Date: 2020-11-23
Language: en
Type: preprint
Indexed In: ['crossref']
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Cited By Count: 13
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