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    7.7.2 LSDA Versus Lattice Fermion Models: Is of

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    Ketan
    Density functional theory asserts that the ground state energy of an interacting electron system is uniquely determined by the ground state electron density, according to the Hohenberg-Kohn theorem. The theorem states that there exists an energy functional of the charge density whose minimum is the ground state energy. This functional depends on the external potential from nuclei but also has a universal component independent of any particular system. Density functional theory aims to describe both weakly and strongly correlated solids from first principles based only on the Coulomb interaction between electrons.

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    7.7.2 LSDA Versus Lattice Fermion Models: Is of

    Uploaded by

    Ketan
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    Density functional theory asserts that the ground state energy of an interacting electron system is uniquely determined by the ground state electron density, according to the Hohenberg-Kohn theorem. The theorem states that there exists an energy functional of the charge density whose minimum is the ground state energy. This functional depends on the external potential from nuclei but also has a universal component independent of any particular system. Density functional theory aims to describe both weakly and strongly correlated solids from first principles based only on the Coulomb interaction between electrons.

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    General Document 394

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    Density functional theory asserts that the ground state energy of an interacting electron system is uniquely determined by the ground state electron density, according to the Hohenberg-Kohn theorem. The theorem states that there exists an energy functional of the charge density whose minimum is the ground state energy. This functional depends on the external potential from nuclei but also has a universal component independent of any particular system. Density functional theory aims to describe both weakly and strongly correlated solids from first principles based only on the Coulomb interaction between electrons.

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    © All Rights Reserved
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    12 views1 page

    7.7.2 LSDA Versus Lattice Fermion Models: Is of

    Uploaded by

    Ketan
    Density functional theory asserts that the ground state energy of an interacting electron system is uniquely determined by the ground state electron density, according to the Hohenberg-Kohn theorem. The theorem states that there exists an energy functional of the charge density whose minimum is the ground state energy. This functional depends on the external potential from nuclei but also has a universal component independent of any particular system. Density functional theory aims to describe both weakly and strongly correlated solids from first principles based only on the Coulomb interaction between electrons.

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    of 1

    7.

    7 llansition Metals and Alloys 389

    7.7.2 LSDA versus Lattice Fermion Models


    Our classification of the solids as weakly or strongly correlated sys-
    tems rests on the assumption of a small or large V / t (or the analogous
    quantities in multiband models). U / t is not easy to estimate, thus we
    work with a phenomenological input; postulating Hubbard-like models
    is not “first-principles” theory. A truly first-principles approach would
    first determine how strongly correlated a system is, and proceed then
    to derive the consequences of strong correlation - if indeed these two
    stages can be separated at all. But would such a complete treatment
    be feasible? Density functional theories boldly assert that the answer is
    yes34. After all, there is only one coupling constant: e2, and only one
    interaction: the Coulomb interaction. Somehow, everything else must
    follow. Whether the outcome of the very same Coulomb interaction is a
    nearly-free-electron system like sodium, or a strongly correlated system
    like magnetite, must be associated with the distribution of the electrons
    in the field of the nuclei.
    Density functional theory rests on a powerful theorem by Hohenberg
    and Kohn [172] which states that the ground state energy is uniquely
    associated with the ground state electron density. The theorem refers to
    the T = 0 properties of a non-relativistic, non-spin-polarized interact-
    ing electron system which is subject to the external potential V,,t(r). It
    states that there exists a unique energy functional E[n(r)]of the charge
    density n(r) whose minimum Eo[no(r>]is the ground state energy, and
    no(r) is the ground state charge density. Moreover, the energy func-
    tional is of the form

    (7.92)

    VeXt(r)is the field of an arbitrary arrangement of nuclei. The universal


    functional F[n(r)]does not depend on the external potential V&(r), i.e.,
    it is independent of which solid (or molecule, or atom) we are consid-
    ering; it describes the universal properties of the “electron glue” which
    holds the nuclei together.
    34There are many systematic treatises on the subject [92]. See also the insightful
    brief review [144].

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