English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

MPS-Authors
/persons/resource/persons188165

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

Locator
Fulltext (public)
There are no public fulltexts available
Supplementary Material (public)
There is no public supplementary material available
Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0001-A47C-B
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.