Mostrando 9 resultados de: 9
Filtros aplicados
Publisher
International Journal of Quantum Chemistry(4)
Theoretical and Computational Chemistry(2)
Advances in Quantum Chemistry(1)
Journal of Molecular Structure: THEOCHEM(1)
The Journal of Chemical Physics(1)
Origen
scopus(9)
Atomic 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:scopusExact exchange-only density functional theory by means of local scaling transformations
ArticleAbstract: The density-constrained variation of the kinetic energy of a non-interacting system carried out withPalabras claves:Autores:Eduardo V. Ludeña, López‐boada R., Maldonado J.E.Fuentes:scopusExplicit density functionals for the energy by means of padé approximants to local-scaling transformations
Book PartAbstract: We review in the present work the explicit construction of energy density functionals within the locPalabras claves:Autores:Eduardo V. Ludeña, López‐boada R., Pino R.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: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:scopusLocal‐scaling transformation version of density functional theory
ArticleAbstract: The local‐scaling transformation version of density functional theory (LS‐DFT) is reviewed. It is shPalabras claves:Autores:Eduardo V. Ludeña, Hinze J., Koga T., Kryachko E.S., López‐boada R., Maldonado J.E., Valderrama E.Fuentes:scopusRecents Developments in the Local-Scaling Transformation Version of Density Functional Theory
Book PartAbstract:Palabras claves:Autores:Colle R., Eduardo V. Ludeña, Hinze J., Karasiev V.V., López‐boada R., Maldonado J.E., Pino R., Valderrama E.Fuentes:scopusSCF calculations with density-dependent local-exchange potential
ArticleAbstract: A new model for the exchange potential in the framework of DFT is proposed. The potential is definedPalabras claves:Autores:Eduardo V. Ludeña, Karasiev V.V., López‐boada R.Fuentes: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:scopus