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Automatized Parameterization of the Density‐functional Tight‐binding Method. II. Two‐center Integrals
Authors:Henryk A. Witek  Chien‐Pin Chou  Grzegorz Mazur  Yoshifumi Nishimura  Stephan Irle  Bálint Aradi  Thomas Frauenheim  Keiji Morokuma
Affiliation:1. Institute of Molecular Science and Department of Applied Chemistry, National Chiao Tung University, Hsinchu 30010, Taiwan;2. K. Gumiriski Department of Theoretical Chemistry, Jagiellonian University, Ingardena 3, 30‐060 Cracow, Poland;3. Department of Applied Chemistry, National Chiao Tung University, Hsinchu 30010, Taiwan;4. Department of Chemistry, Nagoya University, Furo‐cho, Chikusa‐ku, Nagoya 464‐8602, Japan;5. Theoretical and Computational Chemistry Initiative, Institute for Molecular Science, Okazaki, 444‐8585, Japan;6. Institute of Transformative Bio‐Molecules (WPI‐ITbM) and Department of Chemistry, Nagoya University, Furo‐cho, Chikusa‐ku, Nagoya 464‐8602, Japan;7. Bremen Center for Computational Materials Science, Bremen University, 28359 Bremen, Germany;8. Fukui Center for Fundamental Chemistry, Kyoto University, Kyoto 606‐8103, Japan
Abstract:We present an efficient numerical integration scheme (TWOCENT) to be used in the context of automatized parameterization of the density‐functional tight‐binding (DFTB) method. The accuracy of the integration process is assessed and its range of applicability is discussed. The functionality of the developed code is tested by reproducing the electronic portion of the existing mio parameter sets and by reproducing a series of reference DFT band structures of elemental solids.
Keywords:DFTB  SCC‐DFTB  Parameterization  PSO
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