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

preprint2018arXivOpen access

Abstract

The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the GWGW approximation if the exact dynamically screened Coulomb interaction, WW, 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 GWGW 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.

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