- AutorIn
- Robert Rüger
- Erik van Lenthe
- Thomas Heine
- Lucas Visscher
- Titel
- Tight-binding approximations to time-dependent density functional theory
- Untertitel
- A fast approach for the calculation of electronically excited states
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:15-qucosa2-215012
- Quellenangabe
- The Journal of Chemical Physics Erscheinungsort: Melville
Verlag: AIP Publishing
Erscheinungsjahr: 2016
Jahrgang: 144
Heft: 18
ISSN: 0021-9606
Artikelnummer: 184103 - Erstveröffentlichung
- 2016
- Abstract (EN)
- 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.
- Andere Ausgabe
- Link zur Originalpublikation The Journal of Chemical Physics
Link: http://dx.doi.org/10.1063/1.4948647 - Freie Schlagwörter (EN)
- approximations, density functional theory, electronically excited states
- Klassifikation (DDC)
- 541
- Verlag
- AIP Publishing, Melville
- Version / Begutachtungsstatus
- publizierte Version / Verlagsversion
- URN Qucosa
- urn:nbn:de:bsz:15-qucosa2-215012
- Veröffentlichungsdatum Qucosa
- 19.06.2018
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch