DFTB parameters for the periodic table: Part 1, electronic structure

Mohammad Wahiduzzaman, Augusto F. Oliveira, Pier Philipsen, Lyuben Zhechkov, Erik Van Lenthe, Henryk A. Witek, Thomas Heine

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79 Citations (Scopus)

Abstract

A parametrization scheme for the electronic part of the density-functional based tight-binding (DFTB) method that covers the periodic table is presented. A semiautomatic parametrization scheme has been developed that uses Kohn-Sham energies and band structure curvatures of real and fictitious homoatomic crystal structures as reference data. A confinement potential is used to tighten the Kohn-Sham orbitals, which includes two free parameters that are used to optimize the performance of the method. The method is tested on more than 100 systems and shows excellent overall performance.

Original languageEnglish
Pages (from-to)4006-4017
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume9
Issue number9
DOIs
Publication statusPublished - 2013 Sep 10

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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    Wahiduzzaman, M., Oliveira, A. F., Philipsen, P., Zhechkov, L., Van Lenthe, E., Witek, H. A., & Heine, T. (2013). DFTB parameters for the periodic table: Part 1, electronic structure. Journal of Chemical Theory and Computation, 9(9), 4006-4017. https://doi.org/10.1021/ct4004959