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Article

Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding

Supporting Info

Mark A. Iron^†^§, Andreas Heyden^†^∥, Grażyna Staszewska^†^‡, Donald G. Truhlar*^†

Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, and Institute of Physics, Nicolaus Copernicus University, ul. Grudzia̧dzka 5, 87-100 Toruñ, Poland

J. Chem. Theory Comput., 2008, 4 (5), pp 804–818

DOI: 10.1021/ct700343t

Publication Date (Web): April 25, 2008

†

University of Minnesota.

Current address: Computational Chemistry Unit, Department of Chemical Research Support, Weizmann Institute of Science, Rehovot, Israel 76100.

∥

Current address: Department of Chemical Engineering, University of South Carolina, Columbia, SC 29208.

‡

Nicolaus Copernicus University.

* Corresponding author e-mail: truhlar@umn.edu.

Abstract

We present a new electronic structure approximation called Tight Binding Configuration Interaction. It uses a tight-binding Hamiltonian to obtain orbitals that are used in a configuration interaction calculation that includes explicit charge interactions. This new method is better capable of predicting energies, ionization potentials, and fragmentation charges than the Wolfsberg−Helmholz Tight-Binding and Many-Body Tight-Binding models reported earlier (Staszewska, G.; Staszewski, P.; Schultz, N. E.; Truhlar, D. Phys. Rev. B 2005, 71, 045423). The method is illustrated for clusters and nanoparticles containing aluminum.

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