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A 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:scopusA density functional theory test study on the N2⋯He dimer
ArticleAbstract: In the present contribution we report a study of the weakly bound van der Waals N<inf>2</inf>-He molPalabras claves:density functional theory, Energy surface, Van der WaalsAutores:Eduardo V. Ludeña, Hernandez A.J., José Luis Paz, Manzanares I C., Salazar M.C.Fuentes:scopusStudy of some simple approximations to the non-interacting kinetic energy functional
ArticleAbstract: Within the framework of density functional theory, a study of approximations to the enhancement factPalabras claves:density functional theory, Enhancement factor, Kinetic energy functional, Kohn–Sham formalismAutores:Edison Salazar, Eduardo V. Ludeña, Karasiev V.V., Mauricio Heriberto Cornejo, Pedro F. GuarderasFuentes:scopusThe Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules
Book PartAbstract: We deal with different representations of the noninteracting kinetic energy functional for the purpoPalabras claves:density functional theory, Enhancement factor, Kinetic energy functional, Kohn–Sham, Pauli functional, Shell structureAutores:Darío E. Arroyo, Edison Salazar, Eduardo V. Ludeña, Jorge VallejoFuentes:scopusThe Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms
ArticleAbstract: An approximate expression for the Pauli kinetic energy functional T<inf>p</inf> is advanced in termsPalabras claves:density functional theory, Enhancement factor, Kinetic energy functional, Kohn–Sham, Pauli functionalAutores:Darío E. Arroyo, Edison Salazar, Eduardo V. Ludeña, Karasiev V.V., Mauricio Heriberto CornejoFuentes:scopusAtomic kinetic- and exchange-energy functionals by means of local-scaling transformations
ArticleAbstract: Using several types of simple generating orbitals, explicit expressions for the kinetic-energy functPalabras claves:density functional theory, Exchange-energy functionals, Kinetic energy functionals, Local-scaling transformationsAutores:Colle R., Eduardo V. Ludeña, Karasiev V.V., López‐boada R.Fuentes:scopusApproximate kinetic energy density functionals generated by local-scaling transformations
ArticleAbstract: Different stages in the development of density functional theory are succinctly reviewed for the purPalabras claves:density functional theory, Explicit kinetic energy functionals, Kinetic energy density functionals, Kinetic energy of first-row atoms, Local-scaling transformationsAutores:Eduardo V. Ludeña, López‐boada R., 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: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: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:scopus