A method of calculation of self-consistent atomic potentials for a multicomponent mixture in the relativistic Hartree-Fock-Slater approximation (Q1974729)

The methods of calculation of the Thomas-Fermi (TF) and Hartree-Fock-Slater (HFS) potentials are developed. In practical calculations a pure element is seldom the case: usually the material or medium under consideration is a multicomponent mixture. An iterative method of calculation of self-consistent potentials on the basis of the relativistic HFS model is proposed for a multicomponent mixture. The number of iteration cycles required to implement the proposed scheme practically does not increase with the number of mixture components.