The trust region method has been applied to the minimization of localization functions, and it is shown that both local occupied and local virtual Hartree–Fock (HF) orbitals can be obtained. Because ...

The catastrophe theory has been used to investigate the reorganization of the localization basins, within the electron localization function formalism, along the intrinsic reaction coordinate ...

This paper presents a self-organizing function localization neural network (FLNN) inspired by Hebb's cell assembly theory about how the brain worked. The proposed self-organizing FLNN consists of two ...

Our analysis of the evolution of band-edge energies and wave functions as a function of n using ab initio density functional calculations including the long-range dispersion interaction reveals (i) ...