Session G27: Focus Session: Novel Computational Algorithms II

8:00 AM–11:00 AM, Tuesday, March 14, 2006
Baltimore Convention Center - 324

Sponsoring Unit: DCOMP
Chair: Barry Schneider, National Science Foundation

Abstract ID: BAPS.2006.MAR.G27.5

Abstract: G27.00005 : Turbocharging time-dependent density-functional theory with Lanczos chains

9:12 AM–9:48 AM

Preview Abstract

Author:

  Stefano Baroni
    (SISSA and Democritos National Simulation Center)

Using a super-operator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is represented by a matrix continued- fraction whose coefficients can be obtained from the non-symmetric block- Lanczos method. The resulting algorithm, which is particularly convenient when large basis sets are used, allows for the calculation of the full spectrum of a system with a computational workload only a few times larger than needed for static polarizabilities within time-independent density-functional perturbation theory. The method is demonstrated with calculation of the spectrum of benzene and of fullerene, and prospects for its application to the large-scale calculation of optical spectra are discussed.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.G27.5