Nonempirical Range-separated Hybrid Functionals for Solids and Molecules

Abstract

Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. Here we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using system dependent, non-empirical parameters. We show that RS DDHs yield accurate electronic properties of inorganic and organic solids, including energy gaps and absolute ionization potentials. Furthermore we show that these functionals may be generalized to finite systems.

In press. 13 pages, 7 figures, 8 tables, Physical Review B 2016

References in corpus (14)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Self-consistent hybrid functional for condensed systems
• Density-based mixing parameter for hybrid functionals
• Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional
• Koopmans' condition for density-functional theory
• Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory
• Order-N implementation of exact exchange in extended systems
• Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against $GW$ band structure calculations and experiments
• Electron-Phonon Interaction in Tetrahedral Semiconductors
• 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
• Anisotropic Effects of Oxygen Vacancies on Electrochromic Properties and Conductivity of $\gamma$-Monoclinic WO${}_3$
• Giant electron-phonon interactions in molecular crystals and the importance of non-quadratic coupling
• Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

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