2009/02/11 by M. S. Laad, Liviu Hozoi, Laad, M. S. +4
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Physics of Superconductivity and Magnetism #Strongly Correlated Electrons (cond-mat.str-el) #Superconductivity (cond-mat.supr-con) #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.48550/arxiv.0902.1903
4 pages, 3 figures in .eps format, submitted to PRL
arxiv created 2009/02/11 · openalex publication_date 2009/02/11 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
While the traditional local-density approximation (LDA) cannot describe Mott insulators, \it ab-initio determination of the Hubbard U, for example, limits LDA-plus dynamical mean field theory (DMFT) approaches. Here, we attempt to overcome these bottlenecks by achieving fusion of the quantum chemistry (QC) approach with DMFT. QC+DMFT supplants the LDA bandstructure by its QC counterpart as an input to DMFT. Using QC+DMFT, we show that undoped La2CuO4 is a d-Mott insulator, and qualitatively discuss the circulating current- and incoherent metal phase, at small but finite hole doping. Very good quantitative agreement with experimental photoemission- and optical spectra constitutes strong support for efficacy of QC+DMFT. Our work thus opens a new avenue for truly \it ab-initio correlation-based approaches to describe correlated electronic systems in general.