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

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.

6 pages, 3 figures

References in corpus (4)

• First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
• A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
• An O(N^3) implementation of Hedin's GW approximation for molecules
• Nonanalyticity of the optimized effective potential with finite basis sets

Cited by in corpus (4)

• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Quasi-Particle Self-Consistent $GW$ for Molecules
• Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems
• Locality and Computational Reliability of Linear Response Calculations for Molecular Systems