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 (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations
• Order-N implementation of exact exchange in extended systems

Cited by in corpus (20)

• Predicting Band Gaps with Hybrid Density Functionals
• Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
• Towards quantifying the role of exact exchange in predictions of transition metal complex properties
• Photoluminescence spectra of point defects in semiconductors: validation of first principles calculations
• Dielectric dependent hybrid functionals for heterogeneous materials
• Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies
• A finite field approach to solving the Bethe Salpeter equation
• Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
• Self-consistent hybrid functional calculations: Implications for structural, electronic, and optical properties of oxide semiconductors
• Frequency-dependent dielectric function of semiconductors with application to physisorption
• An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids
• Optical properties of CsCu${}_2$X${}_3$ (X=Cl, Br and I): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation
• Importance of intersite Hubbard interactions in $\beta$-MnO${}_2$: A first-principles DFT+$U$+$V$ study
• Quasiparticle interfacial level alignment of highly hybridized frontier levels: H${}_2$O on TiO${}_2$(110)
• Atomic scale model and electronic structure of Cu${}_2$O/CH${}_3$NH${}_3$PbI${}_3$ interfaces in perovskite solar cells
• Probing the LDA-1/2 method as a starting point for $G_0{W}_0$ calculations
• Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition metal chemistry
• Hybrid-DFT+V${}_w$ method for accurate band structure of correlated transition metal compounds: the case of cerium dioxide
• Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals
• Structural and electronic properties of V${}_2$O${}_5$ and MoO${}_3$ bulk and ultrathin layers