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Analysis of various quantum mechanical and DFT energy definitions. Application to atomic isoelectronic series
ArticleAbstract: Relations between the quantum mechanical and density functional theory definitions for exchange, excPalabras claves:Correlation energy, density functional theory, Exchange-correlation functionals, Isoelectronic seriesAutores:Eduardo V. Ludeña, Karasiev V.V., Valderrama E.Fuentes:scopusA DFT variational approach to Hooke's atom based on local-scaling transformations
Conference ObjectAbstract: The local-scaling transformation version of density functional theory, LS-DFT, is employed in orderPalabras claves:density functional theory, Hooke's atom, Local-scaling transformationsAutores:Artemyev A., Eduardo V. Ludeña, Karasiev V.V.Fuentes:scopusFormulation of N- and v-representable density functional theory. Part 6. Fractional occupation numbers
ArticleAbstract: The notion of fractional occupation numbers for pure states is formulated within the context of thePalabras claves:Autores:Eduardo V. Ludeña, Kryachko E.S.Fuentes:scopusExact exchange-only density functional theory by means of local scaling transformations
ArticleAbstract: The density-constrained variation of the kinetic energy of a non-interacting system carried out withPalabras claves:Autores:Eduardo V. Ludeña, López‐boada R., Maldonado J.E.Fuentes:scopusLocality of the exchange energy functional
ArticleAbstract: The local character of the exchange functional E(x)[ρ] is investigated. Through the analysis of twoPalabras claves:density functional theory, Exchange energy, LocalityAutores:Eduardo V. Ludeña, López‐boada R., Pino R.Fuentes:scopusIs the Hohenberg-Kohn-Sham version of DFT a semi-empirical theory?
Conference ObjectAbstract: The question of whether the Hohenberg-Kohn-Sham version of density functional theory (HKS-DFT), a sePalabras claves:density functional theory, Hohenberg-Kohn-Sham, Legendre transformationAutores:Eduardo V. LudeñaFuentes:scopusKohn-Sham theory and the representability problem
ArticleAbstract: The representability problems related to the one-particle density ρ{variant}(1) and, more generally,Palabras claves:Autores:Eduardo V. Ludeña, Mujica V.Fuentes:scopusVariation of the energy functional of the reduced first-order density operator
ArticleAbstract: The equivalence between Fe[γ] and FP[γ] over p1n is shown, where Fe[γ] is the universal energy functPalabras claves:Autores:Eduardo V. Ludeña, Nguyen-Dang T.T., Tal Y.Fuentes:scopusVariational principle with built-in pure state N-representability conditions. The two-electron case
ArticleAbstract: We have considered the variational problem for the energy functional Tr[H0Θn], subject to the conditPalabras claves:Autores:Eduardo V. LudeñaFuentes:scopusThe Kohn-Sham formalism: A critique and an extension
ArticleAbstract: The kohn-Sham formalism is critically reviewed for the purpose of pointing out some of its difficultPalabras claves:Autores:Eduardo V. LudeñaFuentes:scopus