Local framework structure performance effects

There a been a number of interesting applications of the framework developed in the studies of the simple ions were MD simulations of the quadrupolar relaxation has been performed on counterions in heterogeneous systems. Studies of a droplet of aqueous Na embedded in a membrane of carboxyl groups [54], showed that the EFG was strongly effected by the local solvent structure and that continuum models are not sufficient to describe the quadrupolar relaxation. The Stemheimer approximation was employed, which had been shown to be a good approximation for the Na ion. Again, the division into molecular contributions could be employed to rationalize the complex behavior in the EFG tensor. Similar conclusions has been drawn from MD simulation studies of ions solvating DNA... 

It is clear that an ah initio calculation of the ground state of AF Cr, based on actual experimental data on the magnetic structure, would be at the moment absolutely unfeasible. That is why most calculations are performed for a vector Q = 2ir/a (1,0,0). In this case Cr has a CsCl unit cell. The local magnetic moments at different atoms are equal in magnitude but opposite in direction. Such an approach is used, in particular, in papers [2, 3, 4], in which the electronic structure of Cr is calculated within the framework of spin density functional theory. Our paper [6] is devoted to the study of the influence of relativistic effects on the electronic structure of chromium. The results of calculations demonstrate that the relativistic effects completely change the structure of the Or electron spectrum, which leads to its anisotropy for the directions being identical in the non-relativistic approach. 

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