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  Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals

Elmaslmane, A. R., Wetherell, J., Hodgson, M. J. P., McKenna, K. P., & Godby, R. W. (2018). Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals. Physical Review Materials, 2(4): 040801(R). doi:10.1103/PhysRevMaterials.2.040801.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0009-141E-0 Version Permalink: https://hdl.handle.net/21.11116/0000-0009-4F2A-1
Genre: Journal Article

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PhysRevMaterials.2.040801.pdf (Publisher version), 389KB
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https://doi.org/10.1103/PhysRevMaterials.2.040801 (Publisher version)
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 Creators:
Elmaslmane, A. R.1, Author
Wetherell, J.1, Author
Hodgson, M. J. P.2, Author
McKenna, K. P.1, Author
Godby, R. W.1, Author
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1External Organizations, ou_persistent22              
2Max Planck Institute of Microstructure Physics, Max Planck Society, Weinberg 2, 06120 Halle, DE, ou_2415691              

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 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 Schrödinger 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.

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 Dates: 2018-04-132018-04
 Publication Status: Issued
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 Identifiers: BibTex Citekey: P13509
DOI: 10.1103/PhysRevMaterials.2.040801
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mater.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: - Volume / Issue: 2 (4) Sequence Number: 040801(R) Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953