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

TY - JOUR

T1 - GW self-screening error and its correction using a local density functional

AU - Wetherell, J.

AU - Hodgson, M. J.P.

AU - Godby, R. W.

N1 - ©2018 American Physical Society. Rapid Communications section.

PY - 2018/3/6

Y1 - 2018/3/6

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85043982035&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.97.121102

DO - 10.1103/PhysRevB.97.121102

M3 - Article

AN - SCOPUS:85043982035

SN - 2469-9950

VL - 97

JO - Physical Review B

JF - Physical Review B

IS - 12

M1 - 121102

ER -