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

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
Externally published	Yes

Funding

Ministry of Science and Technology of Taiwan (MOST 102-2113-M-009-015-MY3) and Ministry of Education (MOE-ATU project) are acknowledged for financial support. This research was supported in part by PL-Grid Infrastructure. Part of the research was carried out with the equipment purchased thanks to the financial support of the European Regional Development Fund in the framework of the Polish Innovation Economy Operational Programme (contract no. POIG.02.01.00-12-023/08). We thank National Center for High-Performance Computing of Taiwan for computational resources.

Funders	Funder number
MOE-ATU
Ministry of Education
Japan Society for the Promotion of Science	26410013
Ministry of Science and Technology, Taiwan	102-2113-M-009-015-MY3
European Regional Development Fund	POIG.02.01.00-12-023/08

Keywords

DFTB
PSO
Parameterization
SCC-DFTB

Access to Document

10.1002/jccs.201500066

Cite this

@article{084d2f5e01c74f928401d7d7b9f6460f,

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.",

keywords = "DFTB, PSO, Parameterization, SCC-DFTB",

author = "Witek, {Henryk A.} and Chou, {Chien Pin} and Grzegorz Mazur and Yoshifumi Nishimura and Stephan Irle and B{\'a}lint Aradi and Thomas Frauenheim and Keiji Morokuma",

note = "Publisher Copyright: Copyright {\textcopyright} 2016 The Chemical Society & Wiley-VCH Verlag GmbH & Co. KGaA.",

year = "2016",

month = jan,

doi = "10.1002/jccs.201500066",

language = "English",

volume = "63",

pages = "57--68",

journal = "Journal of the Chinese Chemical Society",

issn = "0009-4536",

publisher = "Wiley-VCH Verlag",

number = "1",

}

TY - JOUR

T1 - Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals

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

PY - 2016/1

Y1 - 2016/1

N2 - 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.

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

UR - http://www.scopus.com/inward/record.url?scp=84956822029&partnerID=8YFLogxK

U2 - 10.1002/jccs.201500066

DO - 10.1002/jccs.201500066

M3 - Article

AN - SCOPUS:84956822029

SN - 0009-4536

VL - 63

SP - 57

EP - 68

JO - Journal of the Chinese Chemical Society

JF - Journal of the Chinese Chemical Society

IS - 1

ER -

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

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this