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

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journal contribution
posted on 13.05.2008 by Mark A. Iron, Andreas Heyden, Grażyna Staszewska, Donald G. Truhlar
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.