Density-based mixing parameter for hybrid functionals

Abstract

A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major problem still remains, related to the use of one single mixing parameter for all materials. Guided by physical arguments that connect the mixing parameter to the dielectric properties of the solid, and ultimately to its band gap, we propose a method to calculate this parameter from the electronic density alone. This method is able to cut significantly the error of traditional hybrid functionals for large and small gap materials, while retaining a good description of structural properties. Moreover, its implementation is simple and leads to a negligible increase of the computational time.

submitted

References in corpus (1)

• Parameter-free density functional for the correlation energy in two dimensions

Cited by in corpus (81)

• Predicting Band Gaps with Hybrid Density Functionals
• Self-consistent hybrid functional for condensed systems
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against $GW$ band structure calculations and experiments
• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
• Nonempirical Range-separated Hybrid Functionals for Solids and Molecules
• Band-edge problem in the theoretical determination of defect energy levels: the O vacancy in ZnO as a benchmark case
• Accurate semilocal density functional for condensed matter physics and quantum chemistry
• Band widths and gaps from the Tran-Blaha functional : Comparison with many-body perturbation theory
• Band structures of Cu2nSnS4 and Cu2nSnSe4 from many-body methods
• Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional
• Electronic structure and optical band gap determination of NiFe2O4
• False-positive and False-negative assignments of Topological Insulators in Density-Functional Theory and Hybrids
• Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: the case of oxygen vacancies in metal oxides
• Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter
• Electron correlation in solids via density embedding theory
• Performance of a Nonempirical Density Functional on Molecules and Hydrogen-Bonded Complexes
• Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials
• Energy Level Alignment at Molecule-Metal Interfaces from an Optimally-Tuned Range-Separated Hybrid Functional
• Accurate electronic and optical properties of hexagonal germanium for optoelectronic applications
• The role of non-local exchange in the electronic structure of correlated oxides
• Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Theoretical unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals
• Dielectric dependent hybrid functionals for heterogeneous materials
• Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
• Quasiparticle level alignment for photocatalytic interfaces
• Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
• Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
• All-electron periodic $G_0{W}_0$ implementation with numerical atomic orbital basis functions: algorithm and benchmarks
• Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
• Comparing quasiparticle H${}_2$O level alignment on anatase and rutile TiO${}_2$
• The role of screening in the density functional applied on transition metal defects in semiconductors
• Band Structure, Band Offsets, Substitutional Doping, and Schottky Barriers in InSe
• Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
• Modified Becke-Johnson potential investigation of half-metallic Heusler compounds
• Comparison between exact and semilocal exchange potentials: An all-electron study for solids
• Derivation of a governing rule in triboelectric charging and series from thermoelectricity
• Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations
• Self-consistent hybrid functional calculations: Implications for structural, electronic, and optical properties of oxide semiconductors
• Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
• Frequency-dependent dielectric function of semiconductors with application to physisorption
• Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT
• Special Quasi-ordered Structures: role of short-range order in the semiconductor alloy (GaN)${}_{1-x}$(ZnO)${}_x$
• Excitonic effects in two-dimensional TiSe${}_2$ from hybrid density functional theory
• Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
• 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
• Theoretical Design of a Shallow Donor in Diamond by Lithium-Nitrogen Codoping
• A fast and reliable method for the calculation of band structure of solids with hybrid functionals
• A Hybrid Density Functional Theory Benchmark Study on Lithium Manganese Oxides
• Quasiparticle interfacial level alignment of highly hybridized frontier levels: H${}_2$O on TiO${}_2$(110)
• Convergence of quasiparticle self-consistent GW calculations of transition metal monoxides
• Semimetal-antiferromagnetic insulator transition in graphene induced by biaxial strain
• Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
• Atomic scale model and electronic structure of Cu${}_2$O/CH${}_3$NH${}_3$PbI${}_3$ interfaces in perovskite solar cells
• Performance of a nonempirical exchange functional from the density matrix expansion: comparative study with different correlation
• Electronic and optical properties of metal-doped TiO${}_2$ nanotubes: Spintronic and photocatalytic applications
• Three-Dimensional to Layered Halide Perovskites: A Parameter-Free Hybrid Functional Method for Predicting Electronic Band Gaps
• Bismuth iron garnet: ab initio study of electronic properties
• Orbital localization error of density functional theory in shear properties of vanadium and niobium
• Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals
• Predicting Anomalous Quantum Confinement Effect in van der Waals Materials
• Excitons in \ce{Mg(OH)2} and \ce{Ca(OH)2} from \textit{ab initio} calculations
• Symmetry driven topological phases in XAgBi (X=Ba,Sr): An Ab-initio hybrid functional calculations
• Probing the LDA-1/2 method as a starting point for $G_0{W}_0$ calculations
• Coverage Dependence of the Level Alignment for Methanol on TiO${}_2$(110)
• A Snapshot of Time-Dependent Density-Functional Theory
• A Koopmans-compliant screened exchange potential with correct asymptotic behavior for semiconductors
• Density functional descriptions of interfacial electronic structure
• Using $G_0{W}_0$ Level Alignment to Identify Catechol's Structure on TiO${}_2$(110)
• Doubly screened Coulomb correction approach for strongly correlated systems
• Theoretical Design of Effective Multilayer Optical Coatings Using Oxyhydride Thin Films
• Hybrid-DFT+V${}_w$ method for accurate band structure of correlated transition metal compounds: the case of cerium dioxide
• Tailoring a Molecule's Optical Absorbance Using Surface Plasmonics
• Self-consistent quasi-particle $GW$ and hybrid functional calculations for Al/InAs/Al heterojunctions: band offset and spin-orbit coupling effects
• Tuning the range separation parameter in periodic systems
• Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function
• Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals
• Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange
• Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems