DFT

Accurate determination of quasi-particle electronic and optical spectra of anatase titanium dioxide

The electronic structure and quasi-particle absorption spectra of anatase titanium dioxide has been calculated by employing state of the art density functional theory(DFT) and Many-Body Perturbation Theory methods(MBPT) within the framework of Hybrid Density Functional(HSE).

Modified HSE06 functional applied to anatase TiO₂: influence of exchange fraction on the quasiparticle electronic structure and optical response.

The influence of non-interacting Kohn–Sham Hamiltonian on the non-self consistent GW(G 0 W 0) quasiparticle gap and Bethe–Salpeter-equation (BSE) optical spectra of anatase TiO2 is systematically evaluated. G 0 W 0 and BSE calculations are carried out starting with HSE06 (Heyd–Scuseria–Ernzerhof) type functionals containing 20%, 25% and 30% exact Hartree–Fock exchange.