Journal of the Brazilian Chemical Society | |
Density-functional based tight-binding: an approximate DFT method | |
Heine, Thomas1  Universidade Federal de Minas Gerais, Belo Horizonte, Brazil1  Oliveira, Augusto F.1  Technische Universität Dresden, Dresden, Germany1  Duarte, Hélio A.1  Jacobs University, Bremen, Germany1  Seifert, Gotthard1  | |
关键词: DFT; DFTB; SCC; glycine; zwitterion; | |
DOI : 10.1590/S0103-50532009000700002 | |
学科分类:化学(综合) | |
来源: SciELO | |
【 摘 要 】
The DFTB method, as well as its self-consistent charge corrected variant SCCDFTB, 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 SCCDFTB 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 SCCDFTB Hamiltonian and a periodic box containing 129 water molecules, in a purely quantum-mechanical approach.
【 授权许可】
Unknown
【 预 览 】
Files | Size | Format | View |
---|---|---|---|
RO201912050580735ZK.pdf | 577KB | download |