Efficient k⋅p method for the calculation of total energy and electronic density of states

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Iannuzzi, Marcella; Parrinello, Michele;
(2001)

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 e... View more
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