Analysis of electron interaction and atomic shell structure in terms of local potentials

摘要: The Kohn–Sham potential vs of an N‐electron system and the veff Euler–Lagrange equation for square root electron density are expressed as sum external plus potentials related to electronic structure, such Coulomb repulsion, including Hartree screening due exchange correlation, a representing effect Fermi–Dirac statistics correlation on kinetic functional, additional ‘‘response’’ effects these potentials. For atoms several have distinct atomic shell structure: One them has peaks between shells, while two others step functions. In one those functions steps represent characteristic energies. Examples extracted from optimized model (OPM) presented Kr Cd. Correlation potentials, obtained by subtracting OPM (nearly) exact discussed Be Ne.The (n...