Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems

Time-dependent density functional theory in its current adiabatic implementations exhibits three striking failures: (a) Totally wrong behavior of the excited state surface along a bond-breaking coordinate, (b) lack of doubly excited configurations, affecting again excited state surfaces, and (c) muc...

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Veröffentlicht in:	The Journal of chemical physics 2009-03, Vol.130 (11), p.114104-114104-16
Hauptverfasser:	Giesbertz, K. J. H., Pernal, K., Gritsenko, O. V., Baerends, E. J.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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