Tight-binding configuration interaction (TBCI): A noniterative approach to incorporating electrostatics into tight binding

Mark A. Iron, Andreas Heyden, Grazyna Staszewska, Donald G. Truhlar

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

We present a new electronic structure approximation called Tight Binding Configuration Interaction. It uses a tight-binding Mamiltonian to obtain orbitais 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. 6 2005, 71, 045423). The method is illustrated for clusters and nanoparticles containing aluminum.

Original languageEnglish (US)
Pages (from-to)804-818
Number of pages15
JournalJournal of Chemical Theory and Computation
Volume4
Issue number5
DOIs
StatePublished - May 13 2008

Fingerprint Dive into the research topics of 'Tight-binding configuration interaction (TBCI): A noniterative approach to incorporating electrostatics into tight binding'. Together they form a unique fingerprint.

Cite this