Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states
Ruger R, Van Lenthe E, Heine T, Visscher L (2016)
Publication Type: Journal article
Publication year: 2016
Journal
Book Volume: 144
Article Number: 184103
Journal Issue: 18
DOI: 10.1063/1.4948647
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.
Involved external institutions
Software for Chemistry & Materials B.V.
Netherlands (NL)
Universität Leipzig
Germany (DE)
Vrije Universiteit Amsterdam (VU) / University Amsterdam
Netherlands (NL)
Netherlands (NL)
Universität Leipzig
Germany (DE)
Vrije Universiteit Amsterdam (VU) / University Amsterdam
Netherlands (NL)
How to cite
APA:
Ruger, R., Van Lenthe, E., Heine, T., & Visscher, L. (2016). Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states. Journal of Chemical Physics, 144(18). https://dx.doi.org/10.1063/1.4948647
MLA:
Ruger, Robert, et al. "Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states." Journal of Chemical Physics 144.18 (2016).
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