An efficient k.p method for calculation of total energy and electronic density of states
Marcella Iannuzzi, Michele Parrinello
Abstract
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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