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

J. Wetherell, M. J.P. Hodgson, R. W. Godby

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number121102
JournalPhysical Review B
Volume97
Issue number12
DOIs
Publication statusPublished - 6 Mar 2018

Bibliographical note

©2018 American Physical Society.
Rapid Communications section.

Cite this