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 Tools annual

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 monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

While the traditional local-density approximation (LDA) cannot describe Mottinsulators, {\it ab-initio} determination of the Hubbard $U$, for example,limits LDA-plus dynamical mean field theory (DMFT) approaches. Here, we attemptto overcome these bottlenecks by achieving fusion of the quantum chemistry (QC)approach with DMFT. QC+DMFT supplants the LDA bandstructure by its QCcounterpart as an input to DMFT. Using QC+DMFT, we show that undoped$La_{2}CuO_{4}$ is a $d$-Mott insulator, and qualitatively discuss thecirculating current- and incoherent metal phase, at small but finite holedoping. Very good quantitative agreement with experimental photoemission- andoptical spectra constitutes strong support for efficacy of QC+DMFT. Our workthus opens a new avenue for truly {\it ab-initio} correlation-based approachesto describe correlated electronic systems in general.

A Quantum Chemistry Plus Dynamical Mean Field Approach for Correlated Insulators: Application to La_{2}CuO_{4}