de.mpg.escidoc.pubman.appbase.FacesBean
Deutsch
 
Hilfe Wegweiser Impressum Kontakt Einloggen
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Zeitschriftenartikel

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons22028

Rubio,  Angel
Nano-Bio Spectroscopy group, Dpto. F´ısica de Materiales, Universidad del Pa´ıs Vasco, Centro de F´ısica de Materiales CSIC-UPV/EHU-MPC and DIPC;
Theory, Fritz Haber Institute, Max Planck Society;

Externe Ressourcen
Es sind keine Externen Ressourcen verfügbar
Volltexte (frei zugänglich)

e266404.pdf
(Verlagsversion), 358KB

Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

Elliott, P., Fuks, J., Rubio, A., & Maitra, N. (2012). Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential. Physical Review Letters, 109(26): 266404. doi:10.1103/PhysRevLett.109.266404.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-000E-AEFA-6
Zusammenfassung
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a range of non-equilibrium dynamical situations relevant for modeling of photo-chemical/physical processes: field-free evolution of a non-stationary state, resonant local excitation, resonant complete charge-transfer, and evolution under an arbitrary field. Lack of these steps in usual approximations yield inaccurate dynamics, for example predicting faster dynamics and incomplete charge transfer.