A fast and reliable method for the calculation of band structure of solids with hybrid functionals

TL;DR

This paper introduces a simplified and efficient approach for calculating the electronic band structure of solids using hybrid functionals, significantly reducing computational time while maintaining accuracy.

Contribution

The authors propose a diagonal approximation within hybrid functional calculations that speeds up computation without sacrificing result precision.

Findings

Computational time is drastically reduced.

Accuracy comparable to full hybrid functional calculations.

Applicable to various solid-state systems.

Abstract

A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus semilocal exchange) calculated in the basis of the semilocal orbitals, the computational time is drastically reduced, while keeping the accuracy of the results obtained with hybrid functionals when applied without any approximations.