NIST logo

Publication Citation: Extended Huckel Tight-Binding Approach to Electronic Excitations

NIST Authors in Bold

Author(s): Luis C. Rincon; Anwar Hasmy-Aguilar; Carlos A. Gonzalez; Rafael Almeida;
Title: Extended Huckel Tight-Binding Approach to Electronic Excitations
Published: July 25, 2008
Abstract: In this work we propose the application of a self-consistent Extended Huckel Tight Binding method in the computation of the absorption optical spectrum of molecules within the linear response time dependent Density Functional formalism. The Extended Huckel Tight Binding approach (EHTB) is presented as an approximation to the Kohn-Sham energy functional. The method is applied to the computation of excitation energies and oscillator strengths of benzene, pyridine, naphthalene, diazines, and the fullerenes: C60(Ih), C70(D5h) and C80(D2). The very good agreement with experimental data is very encouraging and suggests the possibility of using the EHTB as an computational efficient and reliable tool to study optical properties of a wide variety of molecular systems.
Citation: Journal of Chemical Physics
Volume: 129
Issue: 4
Pages: 9 pp.
Keywords: Tight Binding; Density Functional Theory; Time Dependent; Extended Huckel Tight Binding; Absorption Spectra.
Research Areas:
PDF version: PDF Document Click here to retrieve PDF version of paper (189KB)