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

Robert Rüger, Erik Van Lenthe, Thomas Heine, Lucas Visscher

Research output: Contribution to journalArticle

15 Citations (Scopus)

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.

Original languageEnglish
Article number184103
JournalJournal of Chemical Physics
Volume144
Issue number18
DOIs
Publication statusPublished - 2016 May 14

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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