Self-consistent hybrid functional for condensed systems

TL;DR

This paper introduces a self-consistent hybrid functional approach that optimizes the exchange fraction based on dielectric screening, accurately predicting band gaps and dielectric constants of solids.

Contribution

It presents a novel self-consistent scheme for determining the optimal exchange fraction in hybrid functionals based on dielectric properties.

Findings

Excellent agreement with experimental band gaps and dielectric constants.

The method provides reliable inputs for G0W0 calculations.

Broad applicability across various solid-state systems.

Abstract

A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation functional is defined in a similar manner to the PBE0 functional, but the mixing parameter is set equal to the inverse macroscopic dielectric function and it is determined self-consistently by computing the optimal dielectric screening. We found excellent agreement with experiments for the properties of a broad class of systems, with band gaps ranging between 0.7 and 21.7 eV and dielectric constants within 1.23 and 15.9. We propose that the eigenvalues and eigenfunctions obtained with the present self-consistent hybrid scheme may be excellent inputs for G$_0$W$_0$ calculations.