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Analysis 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:scopusA general justification for hybrid functionals in DFT by means of linear response theory
ArticleAbstract: In the present work, resorting to linear response theory, we examine the plausibility of postulatingPalabras claves:DFT, Görling-Levy PT, hybrid functionals, Kohn-Sham PT, linear response, OEPAutores:Eduardo V. Ludeña, Fernando Javier Torres, Luis RinconFuentes:googlescopusA re-statement of the Hohenberg-Kohn theorem and its extension to finite subspaces
ArticleAbstract: Bearing in mind the insight into the Hohenberg-Kohn theorem for Coulomb systems provided recently byPalabras claves:DFT, Finite subspaces, Hohenberg-Kohn theoremAutores:Boada R.L., Bokanowski O., Eduardo V. Ludeña, Pino R.Fuentes:scopusGeneration of explicit electron correlation functional by means of local scaling transformations
ArticleAbstract: We discuss in the present work the treatment of electron correlation within the context of the localPalabras claves:DFT, electron correlation, Local scaling transformationAutores:Colle R., Eduardo V. Ludeña, Karasiev V.V., López‐boada R.Fuentes:scopusExact analytic total energy functional for Hooke's atom generated by local-scaling transformations
Conference ObjectAbstract: An analytic closed form for the total energy density functional for Hooke's atom - an artificial twoPalabras claves:DFT, Hooke's atom, Local-scaling transformations, LS-DFTAutores:Eduardo V. Ludeña, Gómez D., Karasiev V.V., Nieto P.Fuentes:scopusExact and approximate forms of the kinetic energy functional T <inf>s</inf>[ρ] for molecules obtained via local-scaling transformations
Conference ObjectAbstract: By means of a constructive procedure based on local-scaling transformations, we have obtained the foPalabras claves:DFT, Kinetic energy functional, Local-scaling transformationsAutores:Eduardo V. Ludeña, Karasiev V.V., Nieto P.Fuentes:scopusHartree-Fock calculations in the context of the local-scaling transformation version of density functional theory. Applications to the lithium and beryllium atoms
ArticleAbstract: We advance a reformulation of the Hartree-Fock problem in the context of the local-scaling transformPalabras claves:Beryllium, DFT, Hartree-Fock, Lithium, Local-scaling DFTAutores:Eduardo V. Ludeña, López‐boada R.Fuentes:scopusThermodynamic stability of promoted niobium sulfide catalyst for hydrodesulfurization: A dft study
ArticleAbstract: Density functional theory calculations of single-layer models of niobium sulfide catalysts promotedPalabras claves:Canonical Potential, DFT, HDS, Niobium Sulfide Catalysts, Promotor effectAutores:Alba Beatriz Vidal, Alejandro Martiz, Darío E. Arroyo, Dick Zambrano Salinas, Eduardo V. Ludeña, Haci Baykara, Mauricio Heriberto Cornejo, P. Iza, Samantha SamaniegoFuentes:scopus