Supporting Information for "The Coulomb singularity corrections in plane-wave electronic structure calculations: Implementation and benchmarking"
Abstract
This document provides detailed descriptions and partial derivations of the electronic structure calculation methods and Coulomb singularity correction schemes discussed in the main text. It also includes supplementary benchmark tests, such as those for exact exchange energies, as well as detailed computational parameters for the test systems.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Advanced Physical and Chemical Molecular Interactions
Atomic and Molecular Physics
Publication details
- Journal / source
- AIP Publishing
- Publication date
- 16 January 2026