Kranz, Julian J., Elstner, Marcus, Aradi, Bálint, Frauenheim, Thomas, Lutsker, Vitalij, 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.
Full text not available from this repository.
Other URL: http://doi.org/10.1021/acs.jctc.6b01243
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 ...
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| Item type: | Article | ||||
|---|---|---|---|---|---|
| Date: | 2017 | ||||
| Institutions: | Physics > Institute of Theroretical Physics | ||||
| Identification Number: |
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| Keywords: | EXCITED-STATES; ELECTRON; EXCHANGE; MOLECULES; IMPLEMENTATION; SIMULATIONS; EXCITATIONS; COMPLEXES; SYSTEMS; SOLIDS; | ||||
| Dewey Decimal Classification: | 500 Science > 530 Physics | ||||
| Status: | Published | ||||
| Refereed: | Yes, this version has been refereed | ||||
| Created at the University of Regensburg: | Yes | ||||
| Item ID: | 39125 |
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