Bulletin of the American Physical Society
APS March Meeting 2014
Volume 59, Number 1
Monday–Friday, March 3–7, 2014; Denver, Colorado
Session D23: Invited Session: Electron-Hole Interaction in Nanoparticles
2:30 PM–5:30 PM,
Monday, March 3, 2014
Sponsoring Unit: DCOMP
Chair: Ari Chakraborthy, Syracuse University
Abstract ID: BAPS.2014.MAR.D23.4
Abstract: D23.00004 : Excitons in time-dependent density-functional theory*
4:18 PM–4:54 PM
Preview Abstract Abstract
(University of Missouri)
Excitons are the dominant feature in the optical spectra of insulators and semiconductors close to the absorption edge. They are collective excitations of the many-body system, but can often be discussed in a simplified picture as bound electron-hole pairs. To describe excitons in bulk materials with time-dependent density-functional theory (TDDFT), exchange-correlation functionals with a proper long-range behavior are required. The first part of this talk will present a TDDFT approach for directly calculating singlet and triplet exciton binding energies, which is based on an adaptation of the Casida formalism for periodic solids. Several exchange-correlation kernels have been tested for a variety of semiconductors and large-gap insulators. The second part of this talk will discuss a method to visualize exciton dynamics in large organic molecules in real time, based on the time-dependent transition density matrix. The method is applied to study the optical properties of intramolecular charge-transfer excitons in photoexcited molecular donor-acceptor systems that are of interest in organic photovoltaics.
*This work has been supported by NSF Grant DMR-1005651.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2014.MAR.D23.4
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