title: Excitons in Organics Using Time-Dependent Density Functional Theory: PPV, Pentacene, and Picene.
abstract: 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).
authors.affiliation: Max-Planck-Institut für Mikrostrukturphysik , Weinberg 2, D-06120 Halle, Germany.|Department of Physics, Indian Institute of Technology , Roorkee, 247667 Uttarkhand, India.
authors.forename: S
authors.initials: S
authors.lastname: Sharma
authors.affiliation: Max-Planck-Institut für Mikrostrukturphysik , Weinberg 2, D-06120 Halle, Germany.
authors.forename: J K
authors.initials: JK
authors.lastname: Dewhurst
authors.affiliation: Lehrstuhl für Theoretische Festkorperphysik , Staudstr. 7-B2, 91058 Erlangen, Germany.
authors.forename: S
authors.initials: S
authors.lastname: Shallcross
authors.affiliation: Max-Planck-Institut für Mikrostrukturphysik , Weinberg 2, D-06120 Halle, Germany.|Department of Physical Chemistry, Faculty of Chemistry and Pharmacy, Sofia University , 1126 Sofia, Bulgaria.
authors.forename: G K
authors.initials: GK
authors.lastname: Madjarova
authors.affiliation: Max-Planck-Institut für Mikrostrukturphysik , Weinberg 2, D-06120 Halle, Germany.
authors.forename: E K U
authors.initials: EK
authors.lastname: Gross