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International Journal of Quantum Chemistry(5)
The Journal of Chemical Physics(5)
Journal of Chemical Physics(4)
Journal of Computational Chemistry(3)
Journal of Molecular Structure: THEOCHEM(3)
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Química física(26)
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Assessment of dynamical and nondynamical correlation energy components for the beryllium-atom isoelectronic sequence
ArticleAbstract: The partitioning of electron correlation energy into dynamical and nondynamical components is examinPalabras claves:Autores:Eduardo V. Ludeña, Hinze J., Valderrama E.Fuentes:scopusAn approximate universal energy functional in density functional theory
ArticleAbstract: Using Harriman's orthonormal set, a closed expression for the reduced first order density operator γPalabras claves:Autores:Eduardo V. LudeñaFuentes:scopusAnalysis of the stability of finite subspaces in density functional theory
ArticleAbstract: We study the problem of the stability of finite subspaces with respect to the external potential inPalabras claves:DFT, Finite subspaces, Hydrogen atomAutores:Boada R.L., Bokanowski O., Eduardo V. Ludeña, Pino R.Fuentes:scopusAnalysis 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:scopusAnalytical method for the representation of atoms-in-molecules densities
ArticleAbstract: We present analytic refinements and applications of the deformed atomic densities method [FernándezPalabras claves:Atoms in molecules, Electronic density, Molecular density, Slater functionsAutores:Eduardo V. Ludeña, Ema I., López R., Ramírez G., Rico J.Fuentes:scopusA Finite B-Spline Basis Set for Accurate Diatomic Molecule Calculations
ArticleAbstract: A finite basis set particularly adapted for solving the Hartree-Fock equation for diatomic moleculesPalabras claves:B-spline basis set, Diatomic molecule calculationsAutores:Artemyev A., Eduardo V. Ludeña, Hernandez A.J., Karasiev V.V.Fuentes:scopusA reinterpretation of the nature of the Fermi hole
ArticleAbstract: A reinterpretation of the Boyd-Coulson definition of the Fermi hole in order to remove from it the rPalabras claves:Autores:Eduardo V. Ludeña, Lopez X., Ramírez G., Rico J., Ugalde J.M.Fuentes:scopusDensity Matrix Foundations of Density Functional Theory: The Importance of Pure-State N-Representability In the Derivation of Extended Kohn-Sham Equations
ArticleAbstract: Within the context of a density matrix approach based on the 1-matrix, where pure-state N-representaPalabras claves:Autores:Eduardo V. Ludeña, Keller J.Fuentes:scopusApplication of exact analytic total energy functional for Hooke's atom to He, Li<sup>+</sup> and Be<sup>++</sup>: An examination of the universality of the energy functional in DFT
ArticleAbstract: We employ the recently generated energy density functional for Hooke's atom [Ludeña EV et al (2004)Palabras claves:Autores:Eduardo V. Ludeña, Gómez D., Karasiev V.V., Nieto P.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:scopus