Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?

URN to cite this document:: urn:nbn:de:bvb:355-epub-322547
DOI to cite this document:: 10.5283/epub.32254

Niehaus, Thomas A. ; Hofbeck, T. ; Yersin, Hartmut

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Date of publication of this fulltext: 27 Jul 2015 09:03

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Abstract

Light emitting organo-transition metal complexes have found widespread use in the past. The computational modelling of such compounds is often based on time-dependent density functional theory (TDDFT), which enjoys popularity due to its numerical efficiency and simple black-box character. It is well known, however, that TDDFT notoriously underestimates energies of charge-transfer excited states ...