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Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

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.

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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:
ValueType
10.1021/acs.jctc.6b01243DOI
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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