Surface Hopping Molecular Dynamics

Chapter 16 Surface Hopping Molecular Dynamics Sebastian Mai, Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, AustriaSearch for more papers by this authorPhilipp Marquetand, Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, AustriaSearch for more papers by this authorLeticia González, Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, AustriaSearch for more papers by this author Sebastian Mai, Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, AustriaSearch for more papers by this authorPhilipp Marquetand, Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, AustriaSearch for more papers by this authorLeticia González, Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, AustriaSearch for more papers by this author Book Editor(s):Leticia González, Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, AustriaSearch for more papers by this authorRoland 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.ch16Citations: 1 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 onEmailFacebookTwitterLinked InRedditWechat Summary In this chapter we review the wide-spread trajectory surface hopping method for non-adiabatic dynamics simulations. The surface hopping method belongs to the class of mixed quantum-classical methods that propagate electrons quantum mechanically and nuclei classically. The main focus of the review is to present the most important concepts of the surface hopping method in an accessible and practically oriented way. The covered concepts include nuclear motion, wave function propagation, decoherence correction, the actual algorithm determining the surface hops, nuclear momentum adjustment, and inclusion of diverse coupling terms. Furthermore, the chapter discusses practical aspects of surface hopping simulations, like the choice of electronic structure method, initial condition generation, and ensemble analysis. A fully worked example completes the overview over the surface hopping method. Citing Literature Quantum Chemistry and Dynamics of Excited States: Methods and Applications RelatedInformation