Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn-Sham potential.

ABSTRACT: The Kohn-Sham potential [Formula: see text] is the effective multiplicative operator in a noninteracting Schrödinger equation that reproduces the ground-state density of a real (interacting) system. The sizes and shapes of atoms, molecules, and solids can be defined in terms of Kohn-Sham potentials in a nonarbitrary way that accords with chemical intuition and can be implemented efficiently, permitting a natural pictorial representation for chemistry and condensed-matter physics. Let [Formula: see text] be the maximum occupied orbital energy of the noninteracting electrons. Then the equation [Formula: see text] defines the surface at which classical electrons with energy [Formula: see text] would be turned back and thus determines the surface of any electronic object. Atomic and ionic radi

SUBMITTER: Ospadov E 

PROVIDER: S-EPMC6294941 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature