Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals

Henryk A. Witek, Chien Pin Chou, Grzegorz Mazur, Yoshifumi Nishimura, Stephan Irle, Bálint Aradi, Thomas Frauenheim, Keiji Morokuma

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)57-68
Number of pages12
JournalJournal of the Chinese Chemical Society
Volume63
Issue number1
DOIs
Publication statusPublished - 2016 Jan 1
Externally publishedYes

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Parameterization
Discrete Fourier transforms
Band structure

Keywords

  • DFTB
  • Parameterization
  • PSO
  • SCC-DFTB

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals. / Witek, Henryk A.; Chou, Chien Pin; Mazur, Grzegorz; Nishimura, Yoshifumi; Irle, Stephan; Aradi, Bálint; Frauenheim, Thomas; Morokuma, Keiji.

In: Journal of the Chinese Chemical Society, Vol. 63, No. 1, 01.01.2016, p. 57-68.

Research output: Contribution to journalArticle

Witek, Henryk A. ; Chou, Chien Pin ; Mazur, Grzegorz ; Nishimura, Yoshifumi ; Irle, Stephan ; Aradi, Bálint ; Frauenheim, Thomas ; Morokuma, Keiji. / Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals. In: Journal of the Chinese Chemical Society. 2016 ; Vol. 63, No. 1. pp. 57-68.
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