The SCC-DFTB method and its application to biological systems

被引：325

作者：

Elstner, M. ^{[1
]}

机构：

[1] Univ Paderborn, Dept Theoret Phys, D-33098 Paderborn, Germany

[2] German Canc Res Ctr, Dept Mol Biophys, D-69115 Heidelberg, Germany

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2006年 / 116卷 / 1-3期

关键词：

DFT; SCC-DFTB; dispersion interaction; QM/MM; excited states; TD-DFT; hydrogen bonds; proton transfer;

D O I：

10.1007/s00214-005-0066-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The Self-consistent charge density functional tight-binding (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy expression. Here, we review in detail the application of SCC-DFTB to biological systems and several extensions of the original formalism. The biological systems discussed turn out to be a challenge for DFT due to the occurrence of weak binding forces and charge transfer problems, both of which are not properly described by recent DFT-GGA functionals. Possible solutions and alternative strategies are presented and the role of SCC-DFTB in a general quantum chemical approach to biological systems is discussed.

引用

页码：316 / 325

页数：10

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