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A numerical method for the topological analysis of the Laplacian of the electronic charge density in molecules and solids
ArticleAbstract: A numerical method that analyzes the topology of the Laplacian of the electronic density regardlessPalabras claves:Autores:López‐boada R., Rodríguez J.A., Yosslen R. ArayFuentes:scopusThe local-scaling version of density functional theory: A practical method for rigorous calculations of many-electron systems
ArticleAbstract: The local-scaling transformation version of density functional theory is reviewed in the present worPalabras claves:Autores:Eduardo V. Ludeña, Hinze J., Koga T., Kryachko E.S., López‐boada R., Maldonado J.E., Valderrama E.Fuentes: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:scopusCalculation of the defect kinetic energy in Kohn-Sham theory by means of local-scaling transformations
ArticleAbstract: The kinetic-energy difference ΔT=T-Ts[ρ0] is calculated for the helium isoelectronic series and forPalabras claves:Autores:Eduardo V. Ludeña, Koga T., Kryachko E.S., López‐boada R., Maldonado J.E.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: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:scopusLocal density calculations of correlation energy for molecular systems
ArticleAbstract: The correlation energy for various diatomic molecules is calculated employing the expressions recentPalabras claves:Autores:López‐boada R., Valderrama E., Yosslen R. ArayFuentes:scopusLocal-scaling transformation version of density functional theory: Application to atoms and diatomic molecules
ArticleAbstract: Applications of the local-scaling transformation version of density functional theory, LS-DFT, to atPalabras claves:Autores:Eduardo V. Ludeña, Karasiev V.V., López‐boada R., Maldonado J.E., Valderrama E.Fuentes:scopusLocal-scaling transformations and the direct determination of Kohn-Sham orbitals and potentials for beryllium
ArticleAbstract: Local-scaling transformations are used in the present work to obtain accurate Kohn-Sham 1s and 2s orPalabras claves:Autores:Eduardo V. Ludeña, Koga T., Kryachko E.S., 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:scopus