El-Maslmane, Abdul, Wetherell, Jack, Hodgson, M. J. P. et al. (2 more authors) (2018) Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals. Phys. Rev. Materials. 040801. pp. 1-5.
Abstract
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the admixture of Hartree-Fock exchange to approximate exchange-correlation in our hybrid functional via one of several physically justified constraints, including the generalized Koopmans' theorem. We find that hybrid functionals yield strikingly accurate electron densities and gaps in both exchange-dominated and correlated systems. We also discuss the role of the screened Fock operator in the success of hybrid functionals.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2018, American Physical Society. |
Keywords: | cond-mat.mtrl-sci |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 16 Apr 2018 14:50 |
Last Modified: | 08 Feb 2025 00:28 |
Published Version: | https://doi.org/10.1103/PhysRevMaterials.2.040801 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevMaterials.2.040801 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:129710 |