Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

  • Robert Rüger - , Software for Chemistry & Materials, Vrije Universiteit Amsterdam (VU), Universität Leipzig (Autor:in)
  • Erik Van Lenthe - , Software for Chemistry & Materials (Autor:in)
  • Thomas Heine - , Universität Leipzig (Autor:in)
  • Lucas Visscher - , Vrije Universiteit Amsterdam (VU) (Autor:in)

Abstract

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.

Details

OriginalspracheEnglisch
Aufsatznummer184103
FachzeitschriftJournal of Chemical Physics
Jahrgang144
Ausgabenummer18
PublikationsstatusVeröffentlicht - 14 Mai 2016
Peer-Review-StatusJa
Extern publiziertJa