<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Petocchi, Francesco</dc:creator> <dc:creator>Christiansson, Viktor</dc:creator> <dc:creator>Werner, Philipp</dc:creator> <dc:date>2022-01-17</dc:date> <dc:description>The reliable ab-initio description of strongly correlated materials is a long-sought capability in condensed matter physics. The GW+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and screening, and does not require user-provided parameters. In order to test the reliability of this approach we apply it to the experimentally well characterized perovskite compound Ca₂RuO₄, in which a temperature-dependent structural deformation drives a paramagnetic metal-insulator transition. Our results demonstrate that the nonlocal polarization and self-energy components introduced by GW are essential for setting the correct balance between interactions and bandwidths, and that the GW+EDMFT scheme produces remarkably accurate predictions of the electronic properties of this strongly correlated material.</dc:description> <dc:identifier>https://staging-archive.materialscloud.org/record/2022.5</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:k4-j5</dc:identifier> <dc:identifier>mcid:2022.5</dc:identifier> <dc:identifier>oai:materialscloud.org:1215</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>electronic structure</dc:subject> <dc:subject>first principles</dc:subject> <dc:subject>GW method</dc:subject> <dc:subject>Strongly correlated systems</dc:subject> <dc:subject>MARVEL/DD5</dc:subject> <dc:subject>SNSF</dc:subject> <dc:title>Fully ab-initio electronic structure of Ca₂RuO₄</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>