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


Iannuzzi, Marcella; Parrinello, Michele (2001). Efficient k⋅p method for the calculation of total energy and electronic density of states. Physical review. B, 64(23):233104.

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

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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Additional indexing

Contributors:Physical Review B, 0163-1829
Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2001
Deposited On:05 Jul 2017 15:40
Last Modified:05 Jul 2017 15:51
Publisher:American Physical Society
ISSN:2469-9950
Publisher DOI:https://doi.org/10.1103/PhysRevB.64.233104

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