Nonadiabatic time-dependent spin-density functional theory for strongly correlated systems

    Authors

    V. Turkowski;T. S. Rahman

    Comments

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    Abbreviated Journal Title

    J. Phys.-Condes. Matter

    Keywords

    MEAN-FIELD THEORY; ELECTRONIC-STRUCTURE; HUBBARD-MODEL; Physics, Condensed Matter

    Abstract

    We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlation part of the nonadiabatic exchange-correlation (XC) kernel is constructed by using exact results for the Hubbard model of strongly correlated electrons. We demonstrate that the corresponding nonadiabatic XC kernel reproduces the main features of the spectrum of the Hubbard dimer and the 2D, 3D and infinite-dimensional Hubbard models, some of which are impossible to obtain within the adiabatic approach. The formalism may be applied for ab initio examination of strongly correlated electron systems in- and out-of-equilibrium within the TDSDFT, extending it beyond the metallic and semiconductor structures with plasmons, excitons and other excitations.

    Journal Title

    Journal of Physics-Condensed Matter

    Volume

    26

    Issue/Number

    2

    Publication Date

    1-1-2014

    Document Type

    Article

    Language

    English

    First Page

    6

    WOS Identifier

    WOS:000328329700001

    ISSN

    0953-8984

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