Documentos de López‐boada R. | REDI

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Mostrando 4 resultados de: 4

Filtros aplicados

Palabras Claves: "density functional theory"

Subtipo de publicación

Publisher

International Journal of Quantum Chemistry(2)

Canadian Journal of Chemistry(1)

Journal of Molecular Structure: THEOCHEM(1)

Área temáticas

Programación informática, programas, datos, seguridad(2)

Electricidad y electrónica(1)

Química física(1)

Área de conocimiento

Optimización matemática(2)

Química teórica(2)

Teoría del funcional de la densidad(1)

Año de Publicación

Origen

Palabras Claves

Local-scaling transformations(2)

Approximants to local-scaling transformations(1)

Exact exchange only functional(1)

Exchange energy(1)

Exchange-energy functionals(1)

Atomic kinetic- and exchange-energy functionals by means of local-scaling transformations

Abstract: Using several types of simple generating orbitals, explicit expressions for the kinetic-energy funct

Palabras claves:

density functional theory, Exchange-energy functionals, Kinetic-energy functionals, Local-scaling transformations

Colle R., Eduardo V. Ludeña, Karasiev V.V., López‐boada R.

Approximate kinetic energy density functionals generated by local-scaling transformations

Abstract: Different stages in the development of density functional theory are succinctly reviewed for the pur

Palabras claves:

density functional theory, Explicit kinetic energy functionals, Kinetic energy density functionals, Kinetic energy of first-row atoms, Local-scaling transformations

Eduardo V. Ludeña, López‐boada R., Pino R.

Explicit expressions for T<inf>s</inf>[ρ] and E<inf>x</inf>[ρ] by means of padé approximants to local-scaling transformations

Abstract: Based on Padé approximants to local-scaling transformations, we advance explicit expressions for the

Palabras claves:

Approximants to local-scaling transformations, density functional theory, Exact exchange only functional, Local-scaling transformation version of density functional theory, Noninteracting kinetic energy functional, Padé

Eduardo V. Ludeña, López‐boada R., Pino R.

Locality of the exchange energy functional

Abstract: The local character of the exchange functional E(x)[ρ] is investigated. Through the analysis of two

Palabras claves:

density functional theory, Exchange energy, Locality

Eduardo V. Ludeña, López‐boada R., Pino R.