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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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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 10591-10597 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have derived the fourth-order generalized density matrix expansion and used it to construct various exchange-energy functionals. The fourth-order terms depend on several quantities containing invariants of the second-order derivative matrices of the orbitals and the electron density. The impact of these variables on the accuracy of exchange functionals has never been studied before and we here demonstrate their importance. The new exchange functionals show excellent accuracy (as compared to Hartree–Fock exchange energies) surpassing those of our previously developed exchange functionals. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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