• myGriffith
    • Staff portal
    • Contact Us⌄
      • Future student enquiries 1800 677 728
      • Current student enquiries 1800 154 055
      • International enquiries +61 7 3735 6425
      • General enquiries 07 3735 7111
      • Online enquiries
      • Staff phonebook
    View Item 
    •   Home
    • Griffith Research Online
    • Journal articles
    • View Item
    • Home
    • Griffith Research Online
    • Journal articles
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

  • All of Griffith Research Online
    • Communities & Collections
    • Authors
    • By Issue Date
    • Titles
  • This Collection
    • Authors
    • By Issue Date
    • Titles
  • Statistics

  • Most Popular Items
  • Statistics by Country
  • Most Popular Authors
  • Support

  • Contact us
  • FAQs
  • Admin login

  • Login
  • Simple self-interaction correction to random-phase-approximation-like correlation energies

    Thumbnail
    View/Open
    Gould251275-Accepted.pdf (1.439Mb)
    Author(s)
    Gould, Tim
    Ruzsinszky, Adrienn
    Perdew, John P
    Griffith University Author(s)
    Gould, Tim J.
    Year published
    2019
    Metadata
    Show full item record
    Abstract
    The random-phase approximation (RPA) is exact for the exchange energy of a many-electron ground state, but RPA makes the correlation energy too negative by about 0.5 eV/electron. That large short-range error, which tends to cancel out of isoelectronic energy differences, is largely corrected by an exchange-correlation kernel, or (as in RPA+) by an additive local or semilocal correction. RPA+ is by construction exact for the homogeneous electron gas, and it is also accurate for the jellium surface. RPA+ often gives realistic total energies for atoms or solids in which spin-polarization corrections are absent or small. RPA and ...
    View more >
    The random-phase approximation (RPA) is exact for the exchange energy of a many-electron ground state, but RPA makes the correlation energy too negative by about 0.5 eV/electron. That large short-range error, which tends to cancel out of isoelectronic energy differences, is largely corrected by an exchange-correlation kernel, or (as in RPA+) by an additive local or semilocal correction. RPA+ is by construction exact for the homogeneous electron gas, and it is also accurate for the jellium surface. RPA+ often gives realistic total energies for atoms or solids in which spin-polarization corrections are absent or small. RPA and RPA+ also yield realistic singlet binding energy curves for H2 and N2, and thus RPA+ yields correct total energies even for spin-unpolarized atoms with fractional spins and strong correlation, as in stretched H2 or N2. However, RPA and RPA+ can be very wrong for spin-polarized one-electron systems (especially for stretched H2+), and also for the spin-polarization energies of atoms. The spin-polarization energy is often a small part of the total energy of an atom, but important for ionization energies, electron affinities, and the atomization energies of molecules. Here we propose a computationally efficient generalized RPA+ (gRPA+) that changes RPA+ only for spin-polarized systems by making gRPA+ exact for all one-electron densities, in the same simple semilocal way that the correlation energy densities of many metageneralized gradient approximations are made self-correlation free. By construction, gRPA+ does not degrade the exact RPA+ description of jellium. gRPA+ is found to greatly improve upon RPA and RPA+ for the ionization energies and electron affinities of light atoms. Many versions of RPA with an approximate exchange-correlation kernel fail to be exact for all one-electron densities, and they can also be self-interaction corrected in this way.
    View less >
    Journal Title
    Physical Review A
    Volume
    100
    Issue
    2
    DOI
    https://doi.org/10.1103/PhysRevA.100.022515
    Copyright Statement
    © 2019 American Physical Society. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal's website for access to the definitive, published version.
    Subject
    Mathematical Sciences
    Science & Technology
    Physical Sciences
    Optics
    Physics, Atomic, Molecular & Chemical
    Physics
    Publication URI
    http://hdl.handle.net/10072/389136
    Collection
    • Journal articles

    Footer

    Social media

    • Facebook
    • Twitter
    • YouTube
    • Instagram
    • Linkedin
    First peoples of Australia
    • Aboriginal
    • Torres Strait Islander

    Disclaimer

    • Privacy policy
    • Copyright matters
    • CRICOS Provider - 00233E

    Tagline

    • Gold Coast
    • Logan
    • Brisbane
    • Australia