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  • Ensemble generalized Kohn–Sham theory: The good, the bad, and the ugly

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    Embargoed until: 2022-03-05
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    Author(s)
    Gould, Tim
    Kronik, Leeor
    Griffith University Author(s)
    Gould, Tim J.
    Year published
    2021
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    Abstract
    Two important extensions of Kohn–Sham (KS) theory are generalized: KS theory and ensemble KS theory. The former allows for non-multiplicative potential operators and greatly facilitates practical calculations with advanced, orbital-dependent functionals. The latter allows for quantum ensembles and enables the treatment of open systems and excited states. Here, we combine the two extensions, both formally and practically, first via an exact yet complicated formalism and then via a computationally tractable variant that involves a controlled approximation of ensemble “ghost interactions” by means of an iterative algorithm. The ...
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    Two important extensions of Kohn–Sham (KS) theory are generalized: KS theory and ensemble KS theory. The former allows for non-multiplicative potential operators and greatly facilitates practical calculations with advanced, orbital-dependent functionals. The latter allows for quantum ensembles and enables the treatment of open systems and excited states. Here, we combine the two extensions, both formally and practically, first via an exact yet complicated formalism and then via a computationally tractable variant that involves a controlled approximation of ensemble “ghost interactions” by means of an iterative algorithm. The resulting formalism is illustrated using selected examples. This opens the door to the application of generalized KS theory in more challenging quantum scenarios and to the improvement of ensemble theories for the purpose of practical and accurate calculations.
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    Journal Title
    The Journal of Chemical Physics
    Volume
    154
    Issue
    9
    DOI
    https://doi.org/10.1063/5.0040447
    Copyright Statement
    © 2021 Author(s). Published under license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Chemical Physics, Volume 154, Issue 9 and may be found at 10.1063/5.0040447
    Subject
    Physical Sciences
    Chemical Sciences
    Engineering
    Publication URI
    http://hdl.handle.net/10072/402961
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    • Journal articles

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