Benchmark of <i>GW</i> Methods for Core-Level Binding Energies
Jiachen Li, Ye Jin, Patrick Rinke, Weitao Yang, Dorothea Golze
Abstract
calculations based on an optimized hybrid functional starting point, and a Hedin shift in the Green's function. While all methods reproduce the experimental relative binding energies well, the eigenvalue self-consistent schemes and the Hedin shift yield with mean absolute errors <0.2 eV the best results.
Topics & Concepts
Benchmark (surveying)Eigenvalues and eigenvectorsFunction (biology)Binding energyComputationPhysicsComputational physicsAtomic physicsMathematicsAlgorithmQuantum mechanicsGeodesyEvolutionary biologyGeographyBiologyAdvanced Chemical Physics StudiesElectron and X-Ray Spectroscopy TechniquesX-ray Spectroscopy and Fluorescence Analysis