$GW$ self-screening error and its correction using a local density functional

Abstract

The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the $GW$ approximation if the exact dynamically screened Coulomb interaction, $W$, were used, causing each electron to artificially screen its own presence. This introduces error into the electron density and ionization potential. We propose a simple, computationally efficient correction to $GW$ calculations in the form of a local density functional, obtained using a series of finite training systems; in tests, this eliminates the self-screening errors in the electron density and ionization potential.

5 pages, 4 figures

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Cited by in corpus (8)

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• Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory
• Insights into one-body density matrices using deep learning
• Analytic $G_0{W}_0$ gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
• Parquet theory for molecular systems: Formalism and static kernel parquet approximation
• Self-screening corrections beyond the random-phase approximation: Applications to band gaps of semiconductors