An efficient k.p method for calculation of total energy and electronic density of states

Details An efficient k.p method for calculation of total energy and electronic density of states An efficient k.p method for calculation of total energy and electronic density of states

2001-08-02

arxiv.org/abs/physics/0108004v1

Physics

Computational Physics

Scientific paper

10.1103/PhysRevB.64.233104

An efficient method for calculating the electronic structure in large systems
with a fully converged BZ sampling is presented. The method is based on a
k.p-like approximation developed in the framework of the density functional
perturbation theory. The reliability and efficiency of the method are
demostrated in test calculations on Ar and Si supercells.

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