Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals

Abdul El-Maslmane, Jack Wetherell, M. J. P. Hodgson, K. P. McKenna, R. W. Godby

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Article number040801
Pages (from-to)1-5
Number of pages5
JournalPhys. Rev. Materials
Publication statusPublished - 13 Apr 2018

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© 2018, American Physical Society.


  • cond-mat.mtrl-sci

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