Theory Department
Max Planck Institute of Microstructure Physics
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Sharma, S., Dewhurst, J. K., Shallcross, S., Madzharova, G., Gross, E. K. U.

Excitons in organics using time-dependent density functional theory: PPV, pentacene, and picene
Journal of Chemical Theory and Computation 11, (4),pp 1710-1714 (2015)
We apply the bootstrap kernel within time-dependent density functional theory to study the one-dimensional chain of polymer polyphenylenevinylene and molecular crystals of picene and pentacene. The absorption spectra of poly(p-phenylenevinylene) has a bound excitonic peak that is well-reproduced. Pentacene and picene, electronically similar materials, have remarkably different excitonic physics, and this difference is also well captured. We show that the inclusion of local-field effects dramatically changes the spectra of both picene and pentacene but not for poly(p-phenylenevinylene).

TH-2015-07