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

Kranz, J. J., Elstner, M., Aradi, B., Frauenheim, T., Lutsker, V., Domínguez García, A., et al. (2017). Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method. Journal of Chemical Theory and Computation, 13(4), 1737-1747. doi:10.1021/acs.jctc.6b01243.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-A47C-B Version Permalink: http://hdl.handle.net/21.11116/0000-0001-B4B4-8
Genre: Journal Article

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https://dx.doi.org/10.1021/acs.jctc.6b01243 (Publisher version)
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 Creators:
Kranz, J. J.1, Author
Elstner, M.1, Author
Aradi, B.2, Author
Frauenheim, T.2, Author
Lutsker, V.3, Author
Domínguez García, A.4, Author              
Niehaus, T. A.5, Author
Affiliations:
1Institute of Physical Chemistry and Institute of Biological Interfaces (IBG-2), Karlsruhe Institute of Technology, ou_persistent22              
2BCCMS, University of Bremen, ou_persistent22              
3Department of Theoretical Physics, University of Regensburg, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
5Université Lyon, Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, ou_persistent22              

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 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 large molecules, for which conventional TD-DFT is supposed to fail due to a multitude of artificial low energy states.

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Language(s): eng - English
 Dates: 2016-12-232017-03-082017-04
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jctc.6b01243
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Project name : Financial support by the Laboratoire d ’ Excellence iMUST is gratefully acknowledged. We also acknowledge computational resources provided by the state of Baden-Wu ̈ rttemberg through bwHPC and the German Research Foundation (DFG) through grant no INST 40/467-1 FUGG and SFB 1249.
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 13 (4) Sequence Number: - Start / End Page: 1737 - 1747 Identifier: Other: 1549-9618
CoNE: /journals/resource/111088195283832