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Tight-binding approximations to time-dependent density functional theory -- A fast approach for the calculation of electronically excited states.
- Source :
- Journal of Chemical Physics; 2016, Vol. 144 Issue 18, p1-12, 12p, 1 Diagram, 5 Charts, 5 Graphs
- Publication Year :
- 2016
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 144
- Issue :
- 18
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 115426263
- Full Text :
- https://doi.org/10.1063/1.4948647