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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3074-3080 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We construct exchange energy functionals that depend on the non-interacting square kinetic energy density τ2(r)=<fraction SHAPE="CASE">14∑k|Δφk(r)|2 rather than the electron density. Since τ2 is a non-local functional of the electron density, it may describe non-local effects beyond standard generalized gradient approximation models. These effects may be essential in dealing with such a non-local quantity as the exchange energy. The problem of v-representability of τ2 for a slightly perturbed electron gas and Coulomb systems is discussed. A gradient expansion technique that permits construction of gradient-corrected functionals of τ2 is developed, and the performance of the new exchange functionals is analyzed. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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