The forming factors of high values of superconducting transition temperature Tc in 3d-transition metal compounds VI. Particularities of ab initio cluster X_\alpha-discrete variation method (X_\alpha-DVM): revised expression for total energy calculation

Abstract

Differences in the methods of calculating of one-electron energy in the Hartree-Fock method and methods of density functional theory are shown. We present the revised expression to calculate of total energy and the binding energy in density functional theory.