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

Journal of the Brazilian Chemical Society

Augusto F. Oliveira²  Gotthard Seifert¹  Thomas Heine¹  Hélio A. Duarte² 

[1] ,Universidade Federal de Minas Gerais Instituto de Ciências Exatas Departamento de QuímicaBelo Horizonte MG ,Brazil

关键词: DFT;    DFTB;    SCC;    glycine;    zwitterion;   

DOI  :  10.1590/S0103-50532009000700002

来源: SciELO

【 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.

【 授权许可】

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