Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon.

By D. Porezag, T. Frauenheim, T. Köhler, Gotthard Seifert, R. Kaschner. 1995

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Density functional tight binding: application to organic and biological molecules (2014, unknown): “(3): (1) The energy contribution E[ρ0] is approximated by a sum of pair potentials, which are fitted for a set of molecules to appropriate reference data.”
cp2k: atomistic simulations of condensed matter systems (2014, methodology): “In cp2k , the computationally most expedient methods are semi-empirical (SE) approaches based on the NDDO Hamiltonian (AM1, MNDO, MNDO/d, PM3, PM6) [45, 46] as well as density functional based tight-binding methods (DFTB) [47].”
Atomistic Studies of Mechanical Properties of Graphene (2014, methodology): “, tight-binding (TB) method) [43] were developed to solve the molecular orbital functions by replacing complex integrals with simpler empirical parameters and functions.”
G' band Raman spectra of single, double and triple layer graphene (2009, methodology): “[24] Porezag D, Frauenheim T, Kohler T, Seifert G, Kaschner R.”