English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/103655
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:


Non-adiabatic molecular dynamics with conditional wave functions

AuthorsAlbareda, Guillermo; Appel, H.; Franco, Ignacio; Abedi, Ali; Rubio, Angel
Issue Date2014
Citation78th Annual Meeting of the DPG (2014)
AbstractA rigorous trajectory-based approach to treat the coupled electronnuclear motion in terms of conditional wave functions is presented. By projecting the Schrödinger equation on the actual configuration of an infinite set of nuclear trajectories, an ensemble of conditional electronic equations of motion is obtained. These equations do not rely on any tracing-out of degrees of freedom and their propagation does not require a prior knowledge of the involved potential-energy surfaces. Using an exact factorization of the full molecular wave function, we establish a formal connection with the recently proposed exact potential energy surfaces. This connection is used to gain insight from a simplified propagation scheme, which is demonstrated to capture non-adiabatic dynamics accurately in the limit of weak nuclear splitting. For pronounced branchings, we show how this simple algorithm partially captures dynamical steps between adiabatic surfaces and discuss a route to improve the method.
DescriptionTrabajo presentado al 78th Annual Meeting of the DPG celebrado en Berlin (alemania) del 17 al 21 de Marzo de 2014.
Publisher version (URL)http://www.dpg-physik.de/programme/heraeus/index.html?lang=en
Appears in Collections:(CFM) Comunicaciones congresos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
Show full item record
Review this work

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.