Spatial distribution of valence electrons in metals

The aim of the work is to develop a method of calculating the thermodynamic properties of crystalline solids within the framework of the pseudopotential method without using perturbation theory for metals with a cubic lattice. The use of the combined formalism of the pseudopotential method and the electrondensity functional theory offers the possiblility of correctly describing the total internal energy. The calculation scheme allows the character of the spatial distribution of the conduction electrons to be analyzed and the nonequivalence of different sublattices of octahedral interstitial points in bcc metals to be established. This may be the reason for partial ordering of interstitial impurity atoms.