Theoretical and numerical assessments of spin-flip time-dependent density functional theory

Spin-flip time-dependent density functional theory (SF-TD-DFT) with the full noncollinear hybrid exchange-correlation kernel and its approximate variants are critically assessed, both formally and numerically. As demonstrated by the ethylene torsion and the C 2 v ring-opening of oxirane, SF-TD-DFT i...

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Veröffentlicht in:	The Journal of chemical physics 2012-01, Vol.136 (2), p.024107-024107-14
Hauptverfasser:	Li, Zhendong, Liu, Wenjian
Format:	Artikel
Sprache:	eng
Schlagworte:	Ethylene Oxide - chemistry Ethylenes - chemistry Quantum Theory Time Factors
Online-Zugang:	Volltext
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