INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Author:

YANAGISAWA SUSUMU1,TSUNEDA TAKAO1,HIRAO KIMIHIKO1

Affiliation:

1. Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan

Abstract

We investigated the electron configurations that are dominant in excited states of molecules in time-dependent density functional theory (TDDFT). By taking advantage of the discussion on off-diagonal elements in the TDDFT response matrix (Appel et al., Phys Rev Lett, 90, 043005, 2003), we can pick up electron transitions that contribute to an excitation of interest by making use of the diagonal elements of the TDDFT matrix. We can obtain approximate excitation energies by calculating a TDDFT submatrix, which is contracted for a list of collected transitions. This contracted TDDFT was applied to the calculation of excitation energies of the CO molecule adsorbing Pt 10 cluster and some prototype small molecules. Calculated results showed that a TDDFT excitation energy is dominated by a few electron configurations, unless severe degeneracy is involved.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

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