Dresden 2009 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 49: Ab-initio approaches to excitations in condensed matter II
O 49.12: Vortrag
Donnerstag, 26. März 2009, 13:15–13:30, SCH 251
Product basis set in TDDFT: molecular absorption spectra within linear response. — •Peter Koval and Dietrich Foerster — CPMOH, Universite de Bordeaux 1, 351 Cours de la Liberation, 33405, Talence, France
We propose a new basis set [1] and corresponding method [2] to calculate of the Kohn-Sham density response function χ0(ω, r, r′). Computational cost of our method scales comparatively cheaply with the number of atoms N.
Here we discuss the application of our technique to the computation of molecular absorption spectra. Spectra are calculated directly in O(N2) operations from the Gross-Petersilka-Grabo equations [3].
References:
[1] Foerster D, J. Chem. Phys. 128 034108 (2008)
[2] Foerster D, Phys. Rev. B 72 073106 (2005)
[3] Petersilka M, Gossmann U J and Gross E K U, Phys. Rev. Lett. 76 1212 (1996)