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

[61]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[62]

Pinkus A. Z., 2002, Artificial Intelligence, Automated Reasoning, and Symbolic Computation. Joint International Conferences AISC 2002 and Calculemus 2002. Proceedings (Lecture Notes in Computer Science Vol.2385), P332

[63] CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON [J].

POREZAG, D ;

FRAUENHEIM, T ;

KOHLER, T ;

SEIFERT, G ;

KASCHNER, R .

PHYSICAL REVIEW B, 1995, 51 (19) :12947-12957

[64]

Press W. H., 1992, Numerical Recipes in C: The Art of Scientific Computing, V2nd

[65] Stoichiometric and non-stoichiometric (10(1)over-bar0) and (11(2)over-bar0) surfaces in 2H-SiC: a theoretical study [J].

Rauls, E ;

Elsner, J ;

Gutierrez, R ;

Frauenheim, T .

SOLID STATE COMMUNICATIONS, 1999, 111 (08) :459-464

[66] PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods [J].

Repasky, MP ;

Chandrasekhar, J ;

Jorgensen, WL .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (16) :1601-1622

[67] A Complete Set of Self-Consistent Charge Density-Functional Tight-Binding Parametrization of Zinc Chalcogenides (ZnX; X=O, S, Se, and Te) [J].

Saha, Supriya ;

Pal, Sougata ;

Sarkar, Pranab ;

Rosa, A. L. ;

Frauenheim, Th. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (12) :1165-1178

[68] Efficient tight-binding approach for the study of strongly correlated systems [J].

Sanna, Simone ;

Hourahine, B. ;

Gerstmann, U. ;

Frauenheim, Th. .

PHYSICAL REVIEW B, 2007, 76 (15)

[69] Tight-binding density functional theory: An approximate Kohn-Sham DFT Scheme [J].

Seifert, G. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (26) :5609-5613

[70] Density-functional tight binding - an approximate density-functional theory method [J].

Seifert, Gotthard ;

Joswig, Jan-Ole .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2012, 2 (03) :456-465

← 1 2 3 4 5 6 7 8 9 10 →