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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 7184-7187 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A coordinate-space model of the exchange hole density, previously introduced by the author, is extrapolated to the case of very strongly inhomogeneous systems (i.e., large density gradients). As a result, we propose a new gradient-corrected exchange energy functional for application to atomic and molecular problems. The model provides theoretical estimates of the parameters in the functional, and these compare well with empirical values deduced from a least squares fit to exact atomic data.
    Type of Medium: Electronic Resource
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