On the Pseudopotential Calculation from First Principles

The dependence of the pseudopotential of free ions on the ion core electron structure approximation and on the description of the exchange and correlation scattering and pseudopotential nonlocality are discussed. An analysis is made of the Phillips‐Kleinman method. The formfactors for 17 elements are calculated. The problem of the pseudopotential ambiguity is discussed on the basis of the Hartree‐Fock Hamiltonian with nonorthogonal one‐particle wave functions. It is shown that in the weak bond approximation the effective potential is unambiguous. [Russian Text Ignored].