The high partial wave phenomenon of spin changing atomic transitions

The collisional transition between two highly excited atomic states with different spin is investigated theoretically. Taking helium-like n1S − n3P as an example, it is found that the transition is driven in the highly ion-ized Fe ion purely by exchange, and the cross section becomes increasingly dominated by partial waves of high orbital angular momentum as the scattering energy increases. Whereas for the near-neutral Li ion the transition is dominated by channel coupling in low partial waves. Analytical bench-marks and numerical methods are developed for the accurate calculation of the exchange integral at high angular momentum. It is shown how the partial wave and energy dependence of the collision strength for high n spin changing transitions in the highly ionized ion is related to the overlap of the extended atomic orbitals.</p

Extending Hirshfeld-I to bulk and periodic materials

In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudo-potential based charge density distributions, and it is shown that high quality results are obtained for both molecules and solids, such as ceria, diamond, and graphite. The use of such grids makes the implementation independent of the solid state or quantum chemical code used for studying the system. The extension described here allows for easy calculation of atomic charges and charge transfer in periodic and bulk systems.Comment: 11 pages, 4 Tables, 5 Figures, pre-referee draft only, much extended post referee version only available at publishe