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  • 1
    Electronic Resource
    Electronic Resource
    First-order gradient correction for the exchange-energy density functional for atoms (1992)
    Springer
    Theoretical chemistry accounts 84 (1992), S. 237-243 
    Details
    ISSN: 1432-2234
    Keywords: Atomic exchange energy ; Gradient-corrected functional ; Kinetic energy functional ; First-order gradient correction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Spurred by earlier discoveries by Deb and others that a first-order correction in the kinetic energy functional leads to an improved kinetic energy, a first-order gradient term is studied as a component of the gradient-corrected functional for atomic exchange energy. This term is shown to improve the local density approximation to the exchange energy more than does the usual second-order gradient correction. The imperative of systematically deriving this gradient correction is discussed but not resolved.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113210
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Finite-difference solution of the Poisson-Boltzmann equation: Complete elimination of self-energy (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 17 (1996), S. 1344-1351 
    Details
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A new procedure to solve the Poisson-Boltzmann equation is proposed and shown to be efficient. The electrostatic potential due to the reaction field is calculated directly. Self-interactions among the charges are completely eliminated. Therefore, the reference calculation to cancel out the self-energy is not needed. © 1996 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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