Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets

Hannes Hübener, Miguel A. Pérez-Osorio, Pablo Ordejón, and Feliciano Giustino
Phys. Rev. B 85, 245125 – Published 21 June 2012

Abstract

We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized nonorthogonal basis sets. Our approach does not require the explicit calculation of unoccupied electronic states, uses only two-center integrals, and has a theoretical scaling of order O(N3). We demonstrate this method by comparing our calculations for silicon, germanium, diamond, and LiCl with reference plane-wave calculations. We show that accuracy comparable to that of plane-wave calculations can be achieved via a systematic optimization of the basis set.

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  • Received 2 February 2012

DOI:https://doi.org/10.1103/PhysRevB.85.245125

©2012 American Physical Society

Authors & Affiliations

Hannes Hübener1, Miguel A. Pérez-Osorio1,2, Pablo Ordejón2, and Feliciano Giustino1

  • 1Department of Materials, University of Oxford, Oxford OX1 3PH, United Kingdom
  • 2Centre d'Investigació en Nanociència i Nanotecnologia-CIN2 (CSIC-ICN), Campus UAB, Bellaterra, Spain

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Issue

Vol. 85, Iss. 24 — 15 June 2012

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