Formulation ofN- and υ-representable density functional theory. III: Excited states |
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Authors: | Eugene S Kryachko Eduardo V Ludeña Toshikatsu Koga |
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Institution: | (1) Institute for Theoretical Physics, 252130 Kiev-130, Ukraine;(2) Centro de Química, Instituio Venezolano de Investigaciones Cientícas, IVIC, Apartado 21827, 1020-A Caracas, Venezuela;(3) Department of Applied Chemistry, Muroran Institute of Technology, 050 Muroran, Hokkaido, Japan |
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Abstract: | The local-scaling transformation version of density functional theory is extended to the treatment of excited states. This is accomplished in the context of the super-particle formulation of Katriel Int. J. Quant. Chem. 23(19$3)1767]. It is shown that for a given superparticle generating wave function, the energy density functional corresponding to the excited-state super-system may be explicitly constructed. The derivation of an Euler-Lagrange equation for the composite excited-state density is discussed. A preliminary calculation for the 21S state of helium is reported. |
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