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

doi:10.1002/jccs.201500066

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

^*Corresponding author for this work

Department of Applied Chemistry

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

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 language	English
Pages (from-to)	57-68
Number of pages	12
Journal	Journal of the Chinese Chemical Society
Volume	63
Issue number	1
DOIs	https://doi.org/10.1002/jccs.201500066
State	Published - Jan 2016

Keywords

DFTB
PSO
Parameterization
SCC-DFTB

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10.1002/jccs.201500066

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title = "Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals",

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.",

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AU - Witek, Henryk A.

AU - Chou, Chien Pin

AU - Mazur, Grzegorz

AU - Nishimura, Yoshifumi

AU - Irle, Stephan

AU - Aradi, Bálint

AU - Frauenheim, Thomas

AU - Morokuma, Keiji

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AB - 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.

KW - DFTB

KW - PSO

KW - Parameterization

KW - SCC-DFTB

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DO - 10.1002/jccs.201500066

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JF - Journal of the Chinese Chemical Society

IS - 1

ER -

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

Abstract

Keywords

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