Mostrando 10 resultados de: 20
Filtros aplicados
Publisher
International Journal of Quantum Chemistry(6)
Physical Review A - Atomic, Molecular, and Optical Physics(4)
Journal of Chemical Physics(3)
Journal of Computational Chemistry(2)
Theoretical Chemistry Accounts(2)
Área temáticas
Química inorgánica(9)
Química analítica(8)
Física(4)
Ciencias de la computación(1)
El proceso político(1)
Área de conocimiento
Química teórica(18)
Optimización matemática(6)
Teoría del funcional de la densidad(5)
Química física(2)
Ciencia de materiales(1)
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 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:scopusAsymptotically 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: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: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:scopusHartree-Fock energy-density functionals generated by local-scaling transformations: Applications to first-row atoms
ArticleAbstract: We report energy calculations of selected first-row atoms using explicit approximate Hartree-Fock fuPalabras claves:Autores:Eduardo V. Ludeña, Karasiev V.V., López‐boada R., Pino R.Fuentes:scopusHigh-efficiency stimulated Raman scattering from alcohols: Theory and experiments
ArticleAbstract: The coherent Raman emission from primary alcohols [CH3(CH 2)NOH, n = 0-10], 2-propyl alcohol and terPalabras claves:Primary alcohols, Stimulated Raman ScatteringAutores:Echevarría L., Karasiev V.V., Luis G. Rodríguez, Marcano O.A., Piscitelli V.Fuentes:googlescopusElectronic-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