Litcius/Paper detail

<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>QS</mml:mi><mml:mi>G</mml:mi><mml:mover accent="true"><mml:mi>W</mml:mi><mml:mo></mml:mo></mml:mover></mml:mrow></mml:math>: Quasiparticle self-consistent <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> with ladder diagrams in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>W</mml:mi></mml:math>

B. Cunningham, Myrta Grüning, Dimitar Pashov, Mark van Schilfgaarde

2023Physical review. B./Physical review. B56 citationsDOIOpen Access PDF

Abstract

The QSG\ifmmode \hat{W}\else \^{W}\fi{} approximation is presented here. It is an extension to the QSGW formulation [PRB 76, 165106 (2007)] with ladder diagrams in the screening $W$ via the Bethe-Salpeter Equation. Implemented in Questaal (), additional short-ranged correlations in QSG\ifmmode \hat{W}\else \^{W}\fi{} ameliorate much of the discrepancies with experiment for the one-body self-energy and two-body dielectric response in both simple semiconductors and correlated systems such as NiO and CoO, with a stronger effect observed for flat bands.

Topics & Concepts

Non-blocking I/OAlgorithmPhysicsMathematicsChemistryCatalysisBiochemistryAdvanced Condensed Matter PhysicsPhysics of Superconductivity and MagnetismMagnetic and transport properties of perovskites and related materials
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>QS</mml:mi><mml:mi>G</mml:mi><mml:mover accent="true"><mml:mi>W</mml:mi><mml:mo></mml:mo></mml:mover></mml:mrow></mml:math>: Quasiparticle self-consistent <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> with ladder diagrams in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>W</mml:mi></mml:math> | Litcius