Mostrando 10 resultados de: 24
Publisher
International Journal of Quantum Chemistry(7)
Physical Review A - Atomic, Molecular, and Optical Physics(5)
Journal of Chemical Physics(3)
Journal of Computational Chemistry(2)
Journal of Molecular Structure: THEOCHEM(2)
Área temáticas
Química física(20)
Química analítica(10)
Química inorgánica(10)
Física(5)
Ciencias de la computación(2)
Asymptotically adjusted self-consistent multiplicative parameter exchange-energy-functional method: Application to diatomic molecules
ArticleAbstract: An asymptotically adjusted self-consistent [Formula Presented] [Formula Presented] method is advancePalabras claves:Autores:Eduardo V. Ludeña, Karasiev V.V.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:scopusBasis set dependent SCα exchange-only and exchange-correlation calculations
ArticleAbstract: The basis set dependent SCα approximation was applied to the LDA, PW91, and B1x exchange functionalPalabras claves:Autores:Eduardo V. Ludeña, Gonzalez C.A., González I., Hernandez A.J., Karasiev V.V.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: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: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: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:scopusAb initio linear scaling method for electronic structure calculations via local scaling transformations
ArticleAbstract: Electronic structure calculations scaling linearly with the size of the system were presented usingPalabras claves:Autores:Dhavale A., Eduardo V. Ludeña, Kanhere D.G., Karasiev V.V.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:scopusElectronic-structure kinetic-energy functional based on atomic local-scaling transformations
ArticleAbstract: The electronic-structure calculations of molecules were analyzed using explicit noninteracting kinetPalabras claves:Autores:Artemyev A., Eduardo V. Ludeña, Karasiev V.V.Fuentes:scopus