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    Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

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    1603.04062v1.pdf
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    Genre
    Journal Article
    Date
    2016-05-21
    Author
    Sun, J
    Perdew, JP
    Yang, Z
    Peng, H
    Subject
    physics.chem-ph
    physics.chem-ph
    cond-mat.mtrl-sci
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/5719
    
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    DOI
    10.1063/1.4950845
    Abstract
    © 2016 Author(s). The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.
    Citation to related work
    AIP Publishing
    Has part
    Journal of Chemical Physics
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    ae974a485f413a2113503eed53cd6c53
    http://dx.doi.org/10.34944/dspace/5701
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