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    Time-independent density-functional theory for excited states of Coulomb systems

    Paul W. Ayers1, Mel Levy2,3,4, and Agnes Nagy5

    • 1Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada L8S 4M1
    • 2Department of Physics, North Carolina A&T State University, Greensboro, North Carolina 27411 USA
    • 3Department of Chemistry, Duke University, Durham, North Carolina 27708 USA
    • 4Department of Chemistry, Tulane University, New Orleans, Louisiana 70118 USA
    • 5Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen, Hungary

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    Phys. Rev. A 85, 042518 – Published 30 April, 2012

    DOI: https://doi.org/10.1103/PhysRevA.85.042518

    Abstract

    A Coulomb density is special because it determines not only its Hamiltonian but the degree of excitation as well. We derive Euler equations for excited-state energies and densities that depend only on the electron density. Unlike existing formulations, additional functions and indices are not required; with these functionals, the equations of excited-state density functional theory strongly resemble those of ground-state theory. A critical analysis of the new functionals is included.

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    Phys. Rev. A 85, 042518– Published 30 April, 2012
    • Received 31 January 2012

    ©2012 American Physical Society

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