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

Abstract:

The electronic-structure calculations of molecules were analyzed using explicit noninteracting kinetic-energy functionals. The functionals were created using local-scaling transformations (LST). Diatomic molecules were tested to explore the characteristics of the kinetic-energy functionals. The end-results produced by these systems was found to be more accurate and satisfactory.

Año de publicación:

2000

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Teoría del funcional de la densidad
    • Química teórica
    • Optimización matemática

    Áreas temáticas:

    • Química física
    • Química analítica
    • Química orgánica

    Contribuidores:

    Eduardo V. LudeñaEduardo V. Ludeña
    Artemyev A.Artemyev A.
    Karasiev V.V.Karasiev V.V.