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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

When the first four spectral moments are considered, spectral featuresmissing in standard Kohn-Sham (KS) density-functional theory (DFT), such asupper and lower Hubbard bands, as well as spectral satellite peaks, can bedescribed, and the bandwidths can be corrected. Therefore, we have devised a\textit{moment-functional based spectral density functional theory} (MFbSDFT)recently. However, many computational tools in theoretical solid state physics,such as the construction of maximally localized Wannier functions (MLWFs), havebeen developed for KS-DFT and require modifications if they are supposed to beused in MFbSDFT. Here, we show how generalized Wannier functions may beconstructed from the first four spectral moment matrices. We call thesefunctions \textit{maximally localized spectral moment Wannier functions}(MLSMWFs). We demonstrate how MLSMWFs may be used to compute the anomalous Halleffect (AHE) in fcc Ni by Wannier interpolation. More generally, MLSMWFs may becomputed from the first $2P$ moments ($P=1,2,3,\dots$). Using more than 4moments opens the perspective of reproducing all spectral features accuratelyin MFbSDFT.

Construction of Wannier functions from the spectral moments of correlated electron systems