Phys. Rev. B 64, 233104 (2001) [4 pages]Efficient k⋅p method for the calculation of total energy and electronic density of statesReceived 30 July 2001; published 15 November 2001 An efficient method for calculating the electronic structure in large systems with a fully converged Brillouin zone 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 demonstrated in test calculations on Ar and Si supercells. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.64.233104
DOI:
10.1103/PhysRevB.64.233104
PACS:
71.15.-m, 71.20.-b
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