Session H10: Focus Session: Frontiers in Computational Chemical Physics I

11:15 AM–2:15 PM, Tuesday, March 14, 2006
Baltimore Convention Center - 302

Sponsoring Unit: DCP
Chair: Eugene Mele, University of Pennsylvania

Abstract ID: BAPS.2006.MAR.H10.6

Abstract: H10.00006 : A time-dependent density functional theory approach for the excited state dynamics of nanostructures and biomolecules

12:39 PM–1:15 PM

Preview Abstract

Author:

  Rubio Angel
    (Dpto. Fisica de Materiales, Facultad de Quimicas, U. Pais Vasco, San Sebastian and European Theoretical Sepctroscopy Facility (ETSF))

We will review the recent implementations of TDDFT to study the optical absoprtion of biological chromophores, one-dimensional polymers and layered materials. In particular we will show the effect of electron-hole attraction in those systems. We will folow two routes: one based on solving the Bethe-Salpeter equation and the other on an orbital-dependent OEP method on top of the GW approximation for the self-energy. Virtues and deficiencies of both methods will be illustrated.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.H10.6