Supporting Information for "The Coulomb singularity corrections in plane-wave electronic structure calculations: Implementation and benchmarking"

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Authors: Yexuan Lin, Sheng Chen, Linhao Wang, Xilin Yin, Zhaolong Luo, Wentiao Wu, Xinhui Cui, Xinming Qin, Wei Hu, Jinlong Yang
Cited by: 0

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