A Quantum Chemistry Plus Dynamical Mean Field Approach for Correlated Insulators: Application to La {2}CuO {4} - Condensed Matter > Strongly Correlated ElectronsReport as inadecuate




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Abstract: 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 QCapproach 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.



Author: M. S. Laad, L. Hozoi, L. Craco

Source: https://arxiv.org/







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