Theoretical unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals

Abstract

We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a theoretical justification for adding a DFT+U-like onsite potential in hybrid DFT calculations to resolve issues caused by overscreening of localized states. The resulting scheme, hybrid- DFT+Vw, is tested for chromium impurity in wurtzite AlN and vanadium impurity in 4H-SiC, which are paradigm examples of systems with different degree of localization between host and impurity orbitals.

References in corpus (13)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
• Density-based mixing parameter for hybrid functionals
• Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
• Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional
• Koopmans' condition for density-functional theory
• Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
• Electrostatics in Periodic Boundary Conditions and Real-space Corrections
• Exchange and Correlation in Open Systems of Fluctuating Electron Number
• The role of non-local exchange in the electronic structure of correlated oxides
• Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
• The role of screening in the density functional applied on transition metal defects in semiconductors

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• Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
• On the accuracy of the HSE hybrid functional to describe many-electron interactions and charge localization in semiconductors
• A quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with GW/BSE
• {\textit{Ab initio} determination of pseudospin for paramagnetic defects in SiC
• Transition metal impurities in Silicon: Computational search for a semiconductor qubit
• Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory
• Hybrid-DFT+V${}_w$ method for accurate band structure of correlated transition metal compounds: the case of cerium dioxide
• Unification of Perdew-Zunger Self-Interaction Correction, DFT+U, and Rung 3.5 Density Functionals
• Band Alignment in Quantum Wells from Automatically Tuned DFT+$U$
• Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional