2018/02/19 by Jack Wetherell, Matthew Hodgson, M. J. P. Hodgson +2 · 1 citation
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Coulomb #Density functional theory #Electron #Electron density #Electronic and Structural Properties of Oxides #Ion #Ionization #Machine Learning in Materials Science #Mathematics #Physics #Quantum mechanics #Series (stratigraphy) #Simple (philosophy) #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.97.121102
published as Phys. Rev. B 97, 121102(R) (2018) · 5 pages, 4 figures
arxiv created 2018/02/19 · openalex created_date 2018/03/06 · openalex publication_date 2018/03/06 · arxiv updated 2021/01/15 · openalex updated_date 2026/08/05
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.