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

Publikation: Beitrag in FachzeitschriftÜbersichtsartikel (Review)BeigetragenBegutachtung

Beitragende

Abstract

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.

Details

OriginalspracheEnglisch
Seiten (von - bis)1193-1205
Seitenumfang13
FachzeitschriftJournal of the Brazilian Chemical Society : JBCS / Sociedade Brasileira de Química
Jahrgang20
Ausgabenummer7
PublikationsstatusVeröffentlicht - 2009
Peer-Review-StatusJa

Externe IDs

Scopus 71549128331

Schlagworte

Schlagwörter

  • CHEMICAL-REACTIVITY INDEXES, CHEMISTRY, ELECTRONIC-PROPERTIES, COMPLEX MATERIALS, SIMULATIONS, SURFACES, STATE, ACID, DYNAMICS, GIBBSITE