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.; Niehaus, T. A.

doi:10.1021/acs.jctc.6b01243

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

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Domínguez García, A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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https://dx.doi.org/10.1021/acs.jctc.6b01243
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引用

Kranz, J. J., Elstner, M., Aradi, B., Frauenheim, T., Lutsker, V., Domínguez García, A., & Niehaus, T. A. (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.

引用: https://hdl.handle.net/21.11116/0000-0001-A47C-B

要旨

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.