1202.0229 (Hannes Hübener et al.)

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

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

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.

View original: http://arxiv.org/abs/1202.0229