Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter

Abstract

(Screened) hybrid functionals are being used more and more for solid-state calculations. Usually the fraction alpha of Hartree-Fock exchange is kept fixed during the calculation, however there is no single (universal) value for alpha which systematically leads to satisfying accuracy. Instead, one could use a property of the system under consideration to determine alpha and in this way the functional would be more flexible and potentially more accurate. Recently, it was proposed to use the static dielectric constant epsilon for the calculation of alpha [Shimazaki and Asai, Chem. Phys. Lett. 466, 91 (2008) and Marques et al., Phys. Rev. B 83, 035119 (2011)]. We explore this idea further and propose a scheme where the connection between epsilon and alpha is optimized based on experimental band gaps. epsilon, and thus alpha, is recalculated at each iteration of the self-consistent procedure. We present results for the band gap and lattice constant of various semiconductors and insulators with this procedure. In addition, we show that this approach can also be combined with a non-self-consistent hybrid approximation to speed up the calculations considerably, while retaining an excellent accuracy in most cases.

References in corpus (5)

• Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Band widths and gaps from the Tran-Blaha functional : Comparison with many-body perturbation theory
• Electronic structure of CrN: A comparison between different exchange correlation potentials
• Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt

Cited by in corpus (15)

• Self-consistent hybrid functional for condensed systems
• Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against $GW$ band structure calculations and experiments
• Nonempirical Range-separated Hybrid Functionals for Solids and Molecules
• Electron correlation in solids via density embedding theory
• Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Dielectric dependent hybrid functionals for heterogeneous materials
• Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
• Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
• Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids
• Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Density functional descriptions of interfacial electronic structure
• Evidence of electron correlation and weak bulk plasmon in SrMoO${}_3$
• Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals