Theory Department
Max Planck Institute of Microstructure Physics
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Wetherell, J., Hodgson, M. J. P., Godby, R. W.

GW self-screening error and its correction using a local density functional
Physical Review B 97, (12),pp 121102(R)/1-5 (2018)
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.

TH-2018-31