Dominguez, A. and Aradi, B. and Frauenheim, T. and Lutsker, V. and Niehaus, T. A. (2013) Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (11). pp. 4901-4914. ISSN 1549-9618, 1549-9626
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The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the original method. Especially, the known failure of TD-DFTB for the description of sigma -> pi* and n -> pi* excitations is overcome. Benchmark calculations on a large set of organic molecules also indicate a better description of triplet states. The accuracy of the revised TD-DFTB method is found to be similar to first principles TD-DFT calculations at a highly reduced computational cost. As a side issue, we also discuss the generalization of the TD-DFTB method to spin-polarized systems. In contrast to an earlier study, we obtain a formalism that is fully consistent with the use of local exchange-correlation functionals in the ground state DFTB method.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXCITATION-ENERGIES; COMPLEX MATERIALS; EXCITED-STATES; APPROXIMATION; SIMULATIONS; EXCHANGE; TDDFT; MOLECULES; OVERLAP; SYSTEMS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Milena Grifoni |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 25 Mar 2020 09:30 |
| Last Modified: | 25 Mar 2020 09:30 |
| URI: | https://pred.uni-regensburg.de/id/eprint/15743 |
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