Electronic transition dipole moments from time-independent excited-state density-functional tight-binding

Computationally inspired design of organic electronic materials requires robust models of not only the ground and excited electronic states but also of transitions between these states. In this work, we introduce a strategy for obtaining electronic transition dipole moments for the lowest-lying sing...

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Veröffentlicht in:	The Journal of chemical physics 2023-04, Vol.158 (13), p.134104-134104
Hauptverfasser:	Deshaye, Megan Y., Wrede, Alex T., Kowalczyk, Tim
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Chromophores Density Dipole moments Electron states Electronic materials Excitation Molecular dynamics
Online-Zugang:	Volltext
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