Kohn-Sham potential with discontinuity for band gap materials

Kuisma, Mikael; Ojanen, Jussi; Enkovaara, Jussi; T. Rantala, Tapio

doi:10.1103/physrevb.82.115106

Public

Kohn-Sham potential with discontinuity for band gap materials

Published in Physical Review B • Sep 7, 2010

Authors:

Mikael Kuisma

Jussi Ojanen

Jussi Enkovaara

Abstract

We model a Kohn-Sham potential with the discontinuity at integer particle numbers starting from the approximation by (GLLB) Gritsenko et al. [Phys. Rev. A 51, 1944 (1995)]. We evaluate the Kohn-Sham gap and the discontinuity to obtain the quasiparticle gap. This allows us to compare the Kohn-Sham ga...

Subject

Quasiparticle

Band gap

Discontinuity (linguistics)

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