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  • Approximately Self-Consistent Ensemble Density Functional Theory: Toward Inclusion of All Correlations

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    Embargoed until: 2021-11-10
    Author(s)
    Gould, T
    Griffith University Author(s)
    Gould, Tim J.
    Year published
    2020
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    Abstract
    Recent theory developments in ensemble density functional theory (EDFT) promise to bring decades of work for ground states to the practical resolution of excited states, provided newly discovered “density-driven correlations” can be dealt with and adequate effective potentials can be found. This Letter introduces simple theories for both and shows that EDFT using these theories outperforms ΔSCF DFT and time-dependent DFT for low-lying gaps in most of the small atoms and molecules tested, even when all use the same density functional approximations. It thus establishes EDFT as a promising tool for low-cost studies of low-lying ...
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    Recent theory developments in ensemble density functional theory (EDFT) promise to bring decades of work for ground states to the practical resolution of excited states, provided newly discovered “density-driven correlations” can be dealt with and adequate effective potentials can be found. This Letter introduces simple theories for both and shows that EDFT using these theories outperforms ΔSCF DFT and time-dependent DFT for low-lying gaps in most of the small atoms and molecules tested, even when all use the same density functional approximations. It thus establishes EDFT as a promising tool for low-cost studies of low-lying excited states and provides a clear route to practical EDFT implementation of arbitrary functional approximations.
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    Journal Title
    Journal of Physical Chemistry Letters
    Volume
    11
    Issue
    22
    DOI
    https://doi.org/10.1021/acs.jpclett.0c02894
    Copyright Statement
    This document is the Postprint: Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, copyright 2020 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.0c02894
    Subject
    Physical Sciences
    Chemical Sciences
    Publication URI
    http://hdl.handle.net/10072/400479
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    • Journal articles

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