Improved virtual orbitals for charge transfer excitations in TDDFT

Abstract: Charge transfer excitations (CTE) are of high importance in photovoltaics, organic electronics and molecular and organic magnetism.

Range separated funtionals (RSF) can be used to correctly determine the energetics of CTEs within linear response time dependent density functional theory (TDDFT).

TDDFT becomes numerically very demanding on grids if hybrid or RSF are used due to the inclusion of exact exchange derived from Hartree-Fock theory.

We present the implementation of RSF on real space grids and discuss a way to circumvent the problem mentioned above by utilizing Huzinagas improved virtual orbitals (IVOs) that form an improved basis for this type of calculations. The CTE energetics may be even obtained by means of DFT ground-state calculations using IVOs

Object Details

• Location: Deutsche Nationalbibliothek Frankfurt am Main
• Extent: Online-Ressource
• Language: Englisch

Classification and Topics

• Keyword: Ladungstransfer ; Dichtefunktionalformalismus

Contributors, Places and Time

• Event: Veröffentlichung
• (where): Freiburg
• (who): Universität
• (when): 2019
• Creator: Würdemann, Rolf ; Walter, Michael

Further information

• DOI: 10.6094/UNIFR/17236
• URN: urn:nbn:de:bsz:25-freidok-172364
• Rights: Kein Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
• Last update: 25.03.2025, 1:50 PM CET