Range separated functionals in the density functional based tight‐binding method: Formalism

Data di pubblicazione: 1 Feb 2012

RivistaFonte dati: ARCHIVIO

A generalization of the density functional based tight‐binding method (DFTB) for the use with range‐separated exchange‐correlation functionals is presented. It is based on the generalized Kohn–Sham (GKS) formalism and employs the density matrix as basic variable in the expansion of the energy functional, in contrast to the traditional DFTB scheme. The GKS‐TB equations are derived and appropriate integral approximations are discussed in detail. Implementation issues and numerical aspects of the new scheme are also covered.

Editore
WILEY‐VCH Verlag
Fonte
physica status solidi (b)
ID archivio
3c34ec9ca34352072e3d93ad890faec4
Riferimenti
Volume: 249 Issue: 2 Pages: 237-244