Mostrando 10 resultados de: 20
Filtros aplicados
Publisher
International Journal of Quantum Chemistry(3)
The Journal of Chemical Physics(3)
Journal of Chemical Physics(2)
Journal of Computational Chemistry(2)
Physical Review A - Atomic, Molecular, and Optical Physics(2)
Área temáticas
Química física(18)
Química analítica(14)
Física(3)
Química orgánica(2)
Antiguo Testamento (Tanaj)(1)
Área de conocimiento
Química teórica(15)
Teoría del funcional de la densidad(5)
Ingeniería química(4)
Optimización matemática(3)
Ciencia de materiales(2)
A 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:scopusAssessment of dynamical and nondynamical correlation energy components for the beryllium-atom isoelectronic sequence
ArticleAbstract: The partitioning of electron correlation energy into dynamical and nondynamical components is examinPalabras claves:Autores:Eduardo V. Ludeña, Hinze J., Valderrama E.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: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: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:scopusFormulation of N- and v-representable density functional theory. VIII. Relationship between the density-driven and the local-scaling versions
ArticleAbstract: It is shown that Cioslowski's density-driven construction of one-particle orbitals corresponds to aPalabras claves:Autores:Eduardo V. Ludeña, Kryachko E.S.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: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:scopusExploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation
ArticleAbstract: Using molecular dynamics simulations a systematic study of the binding energy per cross sectional arPalabras claves:binding energies per area, hydrocarbon water interface, Linear alkyl benzene sulfonates, molecular dynamicsAutores:Alejandro Martiz, Cecilia A. Paredes, Eduardo V. Ludeña, Jímenez D.M., Mauricio Heriberto Cornejo, Parra J.G., Ricardo Paredes, Samantha Samaniego, Yosslen R. ArayFuentes: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:scopus