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J Chem Phys. 2011 Apr 21;134(15):151101. doi: 10.1063/1.3581788.

Communication: Tailoring the optical gap in light-harvesting molecules.

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Theoretical Physics IV, University of Bayreuth, Bayreuth, Germany.


Systematically varying the optical gap that is associated with charge-transfer excitations is an important step in the design of light-harvesting molecules. So far the guidance that time-dependent density functional theory could give in this process was limited by the traditional functionals' inability to describe charge-transfer excitations. We show that a nonempirical range-separated hybrid approach allows to reliably predict charge-transfer excitations for molecules of practically relevant complexity. Calculated absorption energies agree with measured ones. We predict from theory that by varying the number of thiophenes in donor-acceptor-donor molecules, the energy of the lowest optical absorption can be tuned to the lower end of the visible spectrum. Saturation sets in at about five thiophene rings.


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