English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The optimized-effective-potential (OEP) method is a special technique toconstruct local Kohn-Sham potentials from general orbital-dependent energyfunctionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel,A. G\"orling, Phys. Rev. B 83, 045105 (2011)] we showed that uneconomicallylarge basis sets were required to obtain a smooth local potential withoutspurious oscillations within the full-potential linearized augmented-plane-wavemethod (FLAPW). This could be attributed to the slow convergence behavior ofthe density response function. In this paper, we derive an incomplete-basis-setcorrection for the response, which consists of two terms: (1) a correction thatis formally similar to the Pulay correction in atomic-force calculations and(2) a numerically more important basis response term originating from thepotential dependence of the basis functions. The basis response term isconstructed from the solutions of radial Sternheimer equations in themuffin-tin spheres. With these corrections the local potential converges atmuch smaller basis sets, at much fewer states, and its construction becomesnumerically very stable. We analyze the improvements for rock-salt ScN andreport results for BN, AlN, and GaN, as well as the perovskites CaTiO3, SrTiO3,and BaTiO3. The incomplete-basis-set correction can be applied to otherelectronic-structure methods with potential-dependent basis sets and opens theperspective to investigate a broad spectrum of problems in theoreticalsolid-state physics that involve response functions.

Precise response functions in all-electron methods: Application to the optimized-effective-potential approach