Documentos de Karasiev V.V. | REDI

Regresar

Mostrando 3 resultados de: 3

Filtros aplicados

Año de Publicación: "2000"

Subtipo de publicación

Publisher

Physical Review A - Atomic, Molecular, and Optical Physics(2)

Journal of Molecular Structure: THEOCHEM(1)

Área temáticas

Química analítica(2)

Ciencias de la computación(1)

Química física(1)

Química inorgánica(1)

Área de conocimiento

Química teórica(2)

Teoría del funcional de la densidad(2)

Ciencia de materiales(1)

Ciencias de la computación(1)

Optimización matemática(1)

Origen

Palabras Claves

Correlation energy(1)

Exchange-correlation functionals(1)

Isoelectronic series(1)

density functional theory(1)

Analysis of various quantum mechanical and DFT energy definitions. Application to atomic isoelectronic series

Abstract: Relations between the quantum mechanical and density functional theory definitions for exchange, exc

Palabras claves:

Correlation energy, density functional theory, Exchange-correlation functionals, Isoelectronic series

Eduardo V. Ludeña, Karasiev V.V., Valderrama E.

Ab initio linear scaling method for electronic structure calculations via local scaling transformations

Abstract: Electronic structure calculations scaling linearly with the size of the system were presented using

Palabras claves:

Dhavale A., Eduardo V. Ludeña, Kanhere D.G., Karasiev V.V.

Electronic-structure kinetic-energy functional based on atomic local-scaling transformations

Abstract: The electronic-structure calculations of molecules were analyzed using explicit noninteracting kinet

Palabras claves:

Artemyev A., Eduardo V. Ludeña, Karasiev V.V.