Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states
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Contributors
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
Original language | English |
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Article number | 184103 |
Journal | Journal of Chemical Physics |
Volume | 144 |
Issue number | 18 |
Publication status | Published - 14 May 2016 |
Peer-reviewed | Yes |
Externally published | Yes |