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

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

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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
Issue number12
Publication statusPublished - 6 Mar 2018

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