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Revisiting a local, real-space approach to dielectric screening calculations

Published

Author(s)

Eric L. Shirley, John Vinson

Abstract

Various many-body perturbation theory techniques for calculating electron behavior rely on W, the screened Coulomb interaction. The screening requires complete knowledge of the dielectric response of the electronic system, and the delity of the calculated dielectric response limits the reliability of predicted electronic and structural properties. As a simpli cation, calculations often begin with the RPA or random-phase approximation. However, even at the RPA level the calculations are costly and scale poorly, typically as N^4 (N representing the system size). A local approach has been shown to be efficient while maintaining accuracy [E. L. Shirley, Ultramicroscopy 106, 986 (2006)]. We present improvements to the accuracy and execution of this scheme, including reconstruction of the all-electron character of the pseudopotential-based wave functions, improved N^2 logN scaling with system size, and a parallelized implementation. We discuss applications to Bethe-Salpeter equation (BSE) calculations of core and valence spectroscopies.
Citation
Physical Review B

Keywords

Bethe-Salpeter, random-phase approximation, real-space, screening

Citation

Shirley, E. and Vinson, J. (2022), Revisiting a local, real-space approach to dielectric screening calculations, Physical Review B, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=930297 (Accessed August 19, 2022)
Created January 12, 2022, Updated February 23, 2022