A Koopmans-compliant screened exchange potential with correct asymptotic behavior for semiconductors

Abstract

The performance of density functional theory depends largely on the approximation applied for the exchange functional. We propose here a novel screened exchange potential for semiconductors, with parameters based on the physical properties of the underlying microscopic screening and obeying the requirements for proper asymptotic behavior. We demonstrate that this functional is Koopmans-compliant and reproduces a wide range of band gaps. We also show, that the only tunable parameter of the functional can be kept constant upon changing the cation or the anion isovalently, making the approach suitable for treating alloys.

arXiv comment6 pages, 4 figures

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Cited by in corpus (7)

• Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
• Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional
• Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
• Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
• Importance of intersite Hubbard interactions in $\beta$-MnO${}_2$: A first-principles DFT+$U$+$V$ study
• Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
• Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function