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

研究成果: Article査読

11 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)57-68
ページ数12
ジャーナルJournal of the Chinese Chemical Society
63
1
DOI
出版ステータスPublished - 2016 1
外部発表はい

ASJC Scopus subject areas

  • Chemistry(all)

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