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:

scopus