Kranz, Julian J. and Elstner, Marcus and Aradi, Balint and Frauenheim, Thomas and Lutsker, Vitalij and Garcia, Adriel Dominguez and Niehaus, Thomas A. (2017) Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (4). pp. 1737-1747. ISSN 1549-9618, 1549-9626
Full text not available from this repository. (Request a copy)Abstract
We present a consistent linear response formulation of the density functional based tight-binding method for long-range corrected exchange-correlation functionals (LC-DFTB). Besides a detailed account of derivation and implementation of the method, we also test the new scheme on a variety of systems considered to be problematic for conventional local/semilocal time-dependent density functional theory (TD-DFT). To this class belong the optical properties of polyacenes and nucleobases, as well as charge transfer excited states in molecular dimers. We find that the approximate LC-DFTB method.exhibits the same general trends and similar accuracy as range separated DFT methods at significantly reduced computational cost. The scheme should be especially useful in the determination of the electronic excited states of very conventional TD-DFT is supposed to fail due to a multitude of artificial low energy states.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXCITED-STATES; ELECTRON; EXCHANGE; MOLECULES; IMPLEMENTATION; SIMULATIONS; EXCITATIONS; COMPLEXES; SYSTEMS; SOLIDS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Dec 2018 13:11 |
| Last Modified: | 20 Feb 2019 07:24 |
| URI: | https://pred.uni-regensburg.de/id/eprint/1119 |
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