Self-consistent hybrid functional for condensed 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.

Reprint of PRB article

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Density-based mixing parameter for hybrid functionals
• Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations
• Order-N implementation of exact exchange in extended systems
• Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
• Many-body perturbation theory using the density-functional concept: beyond the GW approximation
• Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter

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