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arXiv · 1202.0229

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

Hannes Hübener·Miguel A. Pérez-Osorio·Pablo Ordejón·Feliciano Giustino
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Abstract

We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized non-orthogonal basis sets. Our approach does not require the explicit calculation of unoccupied electronic states, only uses two-center integrals, and has a theoretical scaling of order O(N^3). We demonstrate this method by comparing our calculations for silicon, germanium, diamond, and LiCl with reference planewaves calculations. We show that accuracy comparable to planewaves calculations can be achieved via a systematic optimization of the basis set.

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Hannes Hübener, Miguel A. Pérez-Osorio, Pablo Ordejón, Feliciano Giustino. 2012-02-01. Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets. https://doi.org/10.1103/physrevb.85.245125

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