Density-Functional Based Tight-Binding: an Approximate DFT Method

被引:179
作者
Oliveira, Augusto F. [1 ,2 ]
Seifert, Gotthard [2 ]
Heine, Thomas [3 ]
Duarte, Helio A. [1 ]
机构
[1] Univ Fed Minas Gerais, Inst Ciencias Exatas, Dept Quim, BR-31270901 Belo Horizonte, MG, Brazil
[2] Tech Univ Dresden, D-01062 Dresden, Germany
[3] Jacobs Univ, Sch Engn, D-28725 Bremen, Germany
关键词
DFT; DFTB; SCC; glycine; zwitterion; CHEMICAL-REACTIVITY INDEXES; ELECTRONIC-PROPERTIES; COMPLEX MATERIALS; SIMULATIONS; ACID; CHEMISTRY; DYNAMICS; CLUSTERS; HYDROGEN; HARDNESS;
D O I
10.1590/S0103-50532009000700002
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The DFTB method, as well as its self-consistent charge corrected variant SCC-DFTB, has widened the range of applications of fundamentally well established theoretical tools. As an approximate density-functional method, DFTB holds nearly the same accuracy, but at much lower computational costs, allowing investigation of the electronic structure of large systems which can not be exploited with conventional ab initio methods. In the present paper the fundaments of DFTB and SCC-DFTB and inclusion of London dispersion forces are reviewed. In order to show an example of the DFTB applicability, the zwitterionic equilibrium of glycine in aqueous solution is investigated by molecular-dynamics simulation using a dispersion-corrected SCC-DFTB Hamiltonian and a periodic box containing 129 water molecules, in a purely quantum-mechanical approach.
引用
收藏
页码:1193 / 1205
页数:13
相关论文
共 58 条
[1]   Density functional theory: An introduction [J].
Argaman, N ;
Makov, G .
AMERICAN JOURNAL OF PHYSICS, 2000, 68 (01) :69-79
[2]   Time-dependent density functional theory: Past, present, and future [J].
Burke, K ;
Werschnik, J ;
Gross, EKU .
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (06)
[3]   ATOMIC AND ELECTRONIC-STRUCTURES OF RECONSTRUCTED SI(100) SURFACES [J].
CHADI, DJ .
PHYSICAL REVIEW LETTERS, 1979, 43 (01) :43-47
[4]  
Chermette H, 1999, J COMPUT CHEM, V20, P129, DOI 10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO
[5]  
2-A
[6]   Density functional theory - A powerful tool for theoretical studies in coordination chemistry [J].
Chermette, H .
COORDINATION CHEMISTRY REVIEWS, 1998, 178 :699-721
[7]   Conceptual and computational DFT in the study of aromaticity [J].
De Proft, F ;
Geerlings, P .
CHEMICAL REVIEWS, 2001, 101 (05) :1451-1464
[8]   AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL (VOL 107, PG 3902, 1985) [J].
DEWAR, MJS ;
ZOEBISCH, EG ;
HEALY, EF ;
STEWART, JJP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (12) :5348-5348
[9]   Chemical reactivity indexes from density functional theory: Formalism and perspectives. [J].
Duarte, HA .
QUIMICA NOVA, 2001, 24 (04) :501-508
[10]   Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties [J].
Elstner, M ;
Porezag, D ;
Jungnickel, G ;
Elsner, J ;
Haugk, M ;
Frauenheim, T ;
Suhai, S ;
Seifert, G .
PHYSICAL REVIEW B, 1998, 58 (11) :7260-7268