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