Energetics of charge transfer excitations from DFT ground-state calculations

Abstract: Energetics of charge transfer excitations from DFT ground-state calculations

Charge transfer excitations (CTE) are of interest in photovolatics,
organic electronics and molecular and organic magnetism. The
energetics and oscillator strengths of CTE can be calculated by
linear response time dependent density functional theory (lrTDDFT)
using range separated functionals (RSF).

Compared to ground-state calculations, the use of lrTDDFT is
computational very demanding.

Applying Huzinaga's improved virtual orbitals from Hartree-Fock Theory,
we present a way to calculate the energetics of CTE using RSF by means
of DFT ground-state calculations

Object Details

• Location: Deutsche Nationalbibliothek Frankfurt am Main
• Extent: Online-Ressource
• Language: Englisch
• Notes: cc_by http://creativecommons.org/licenses/by/4.0/deed.de cc

Classification and Topics

• Classification: Chemie
• Keyword: Ladungstransfer ; Dichtefunktionalformalismus ; Molekülphysik

Contributors, Places and Time

• Event: Veröffentlichung
• (where): Freiburg
• (who): Universität
• (when): 2017
• Creator: Würdemann, Rolf ; Walter, Michael
• Contributor: Freiburger Material-Forschungszentrum ; Albert-Ludwigs-Universität Freiburg. Freiburger Zentrum für interaktive Werkstoffe und bioinspirierte Technologien ; Fraunhofer-Institut für Werkstoffmechanik IWM ; Albert-Ludwigs-Universität Freiburg

Further information

• DOI: 10.6094/UNIFR/13806
• URN: urn:nbn:de:bsz:25-freidok-138066
• Rights: Der Zugriff auf das Objekt ist unbeschränkt möglich.
• Last update: 25.03.2025, 1:47 PM CET