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  • Self-Interaction-Corrected Random Phase Approximation

    Author(s)
    Ruan, Shiqi
    Ren, Xinguo
    Gould, Tim
    Ruzsinszky, Adrienn
    Griffith University Author(s)
    Gould, Tim J.
    Year published
    2021
    Metadata
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    Abstract
    The short-range correlation energy of the random phase approximation (RPA) is too negative and is often corrected by local or nonlocal methods. These beyond-RPA corrections usually lead to a mixed performance for thermodynamics and dissociation properties. RPA+ is an additive correction based on density functional approximations that often gives realistic total energies for atoms or solids. RPA+ adds a moderate correction to the ionization energies/electron affinities of RPA but does not yield an improvement beyond RPA for atomization energies of molecules. This incompleteness results in severely underestimated atomization ...
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    The short-range correlation energy of the random phase approximation (RPA) is too negative and is often corrected by local or nonlocal methods. These beyond-RPA corrections usually lead to a mixed performance for thermodynamics and dissociation properties. RPA+ is an additive correction based on density functional approximations that often gives realistic total energies for atoms or solids. RPA+ adds a moderate correction to the ionization energies/electron affinities of RPA but does not yield an improvement beyond RPA for atomization energies of molecules. This incompleteness results in severely underestimated atomization energies just like in RPA. Exchange-correlation kernels within the Dyson equation could simultaneously improve atomization, ionization energies, and electron affinities, but their implementation is computationally less feasible in localized basis set codes. In preceding work ( Phys. Rev. A 100, 2019022515), two of the authors proposed a computationally efficient generalized RPA+ (gRPA+) that changes RPA+ only for spin-polarized systems by making gRPA+ exact for all one-electron densities. gRPA+ was found to yield a large improvement of ionization energies and electron affinities of light atoms over RPA, and a smaller improvement over RPA+. Within this work, we investigate to what extent this improvement transfers to atomization energies, ionization energies, and electron affinities of molecules, using a modified gRPA+ (mgRPA+) method that can be applied in codes with localized basis functions. We thereby aim to understand the applicability of beyond-RPA corrections based on density functional approximations.
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    Journal Title
    Journal of Chemical Theory and Computation
    DOI
    https://doi.org/10.1021/acs.jctc.0c01079
    Note
    This publication has been entered in Griffith Research Online as an advanced online version.
    Subject
    Software engineering
    Theoretical and computational chemistry
    Publication URI
    http://hdl.handle.net/10072/403137
    Collection
    • Journal articles

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