Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
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
Originalsprache | Englisch |
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Aufsatznummer | 184103 |
Fachzeitschrift | Journal of Chemical Physics |
Jahrgang | 144 |
Ausgabenummer | 18 |
Publikationsstatus | Veröffentlicht - 14 Mai 2016 |
Peer-Review-Status | Ja |
Extern publiziert | Ja |