Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 14.016

Density functional tight binding: application to organic and biological molecules

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

In this work, we review recent extensions of the density functional tight binding (DFTB) methodology and its application to organic and biological molecules. DFTB denotes a class of computational models derived from density functional theory (DFT) using a Taylor expansion around a reference density. The first‐ and second‐order models, DFTB1 and DFTB2, have been reviewed recently (WIREs Comput Mol Sci 2012, 2:456–465). Here, we discuss the extension to third order, DFTB3, which in combination with a modification of the Coulomb interactions in the second‐order formalism and a new parametrization scheme leads to a significant improvement of the overall performance. The performance of DFTB2 and DFTB3 for organic and biological molecules are discussed in detail, as well as problems and limitations of the underlying approximations. WIREs Comput Mol Sci 2014, 4:49–61. doi: 10.1002/wcms.1156

The authors have declared no conflicts of interest in relation to this article.

Browse by Topic

Electronic Structure Theory > Semiempirical Electronic Structure Methods

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts