Fast, efficient, and accurate dielectric screening using a local real-space approach

Published

June 25, 2021

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

Volume

103

Issue

24

Pub Type

Journals

Download Paper

https://doi.org/10.1103/PhysRevB.103.245143

Local Download

Keywords

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

Citation

Shirley, E. and Vinson, J. (2021), Fast, efficient, and accurate dielectric screening using a local real-space approach, Physical Review B, [online], https://doi.org/10.1103/PhysRevB.103.245143, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=930297 (Accessed April 19, 2024)