title: Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding.
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.
authors.affiliation: 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.
authors.forename: Mark A
authors.initials: MA
authors.lastname: Iron
authors.affiliation: 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.
authors.forename: Andreas
authors.initials: A
authors.lastname: Heyden
authors.affiliation: 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.
authors.forename: Grażyna
authors.initials: G
authors.lastname: Staszewska
authors.affiliation: 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.
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar