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

被引：14

作者：

Witek, Henryk A. ^{[1
,2
]}

Chou, Chien-Pin ^{[1
,2
]}

Mazur, Grzegorz ^{[3
]}

Nishimura, Yoshifumi ^{[4
,5
,10
]}

Irle, Stephan ^{[6
,7
]}

Aradi, Balint ^{[8
]}

Frauenheim, Thomas ^{[8
]}

Morokuma, Keiji ^{[9
]}

机构：

[1] Natl Chiao Tung Univ, Inst Mol Sci, Hsinchu 30010, Taiwan

[2] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan

[3] Jagiellonian Univ, K Guminski Dept Theoret Chem, Ingardena 3, PL-30060 Krakow, Poland

[4] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan

[5] Nagoya Univ, Dept Chem, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648602, Japan

[6] Nagoya Univ, Inst Transformat Biomol WPI ITbM, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648602, Japan

[7] Nagoya Univ, Dept Chem, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648602, Japan

[8] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany

[9] Kyoto Univ, Fukui Ctr Fundamental Chem, Kyoto 6068103, Japan

[10] Inst Mol Sci, Theoret & Computat Chem Initiat, Okazaki, Aichi 4448585, Japan

来源：

JOURNAL OF THE CHINESE CHEMICAL SOCIETY | 2016年 / 63卷 / 01期

关键词：

DFTB; SCC-DFTB; Parameterization; PSO; GENERALIZED GRADIENT APPROXIMATION; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; SCC-DFTB METHOD; SEMIEMPIRICAL METHODS; PARAMETRIZATION; SIMULATIONS; TRANSITION; SURFACES; EXCHANGE;

D O I：

10.1002/jccs.201500066

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：57 / 68

页数：12

共 91 条

[21]

Eschrig H., 1989, Optimized LCAO Method: And the Electronic Structure of Extended Systems

[22]

Frauenheim T, 2000, PHYS STATUS SOLIDI B, V217, P41, DOI 10.1002/(SICI)1521-3951(200001)217:1<41::AID-PSSB41>3.0.CO

[23]

2-V

[24] Structural and electronic properties of bulk gibbsite and gibbsite surfaces [J].

Frenzel, J ;

Oliveira, AF ;

Duarte, HA ;

Heine, T ;

Seifert, G .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2005, 631 (6-7) :1267-1271

[25] Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications [J].

Gaus, Michael ;

Lu, Xiya ;

Elstner, Marcus ;

Cui, Qiang .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (04) :1518-1537

[26] Parametrization and Benchmark of DFTB3 for Organic Molecules [J].

Gaus, Michael ;

Goez, Albrecht ;

Elstner, Marcus .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (01) :338-354

[27] Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons [J].

Gaus, Michael ;

Chou, Chien-Pin ;

Witek, Henryk ;

Elstner, Marcus .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (43) :11866-11881

[28] Imogolite nanotubes: Stability, electronic, and mechanical properties [J].

Guimaraes, Luciana ;

Enyashin, Andrey N. ;

Frenzel, Johannes ;

Heine, Thomas ;

Duarte, Helio A. ;

Seifert, Gotthard .

ACS NANO, 2007, 1 (04) :362-368

[29]

Holder A. J., 1994, TETRAHEDRON, V50, P627

[30] ISOTOPE DEPENDENCE OF THE LATTICE-CONSTANT OF DIAMOND [J].

HOLLOWAY, H ;

HASS, KC ;

TAMOR, MA ;

ANTHONY, TR ;

BANHOLZER, WF .

PHYSICAL REVIEW B, 1991, 44 (13) :7123-7126

← 1 2 3 4 5 6 7 8 9 10 →