Density-functional based tight-binding: An approximate DFT method

Augusto F. Oliveira, Gotthard Seifert, Thomas Heine, Hélio A. Duarte

Research output: Contribution to journalReview articlepeer-review

135 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1193-1205
Number of pages13
JournalJournal of the Brazilian Chemical Society
Volume20
Issue number7
DOIs
Publication statusPublished - 2009

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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