Description of Dynamic Properties of Finite Electron Systems in Density Functional Theory

Abstract

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional equation for the effective interaction, using which one can construct the action functional, density functional, the response functions, and excitation spectra of the considered systems, are discussed. We have also related the eigenvalues of the single-particle Kohn–Sham equations to the real single-particle spectra. We begin with the standard action functional and show that it is useful in calculating the linear response functions χ via which all physical characteristics of a many-body system can be expressed. It is shown, that the functions χ can be causal (retarded), noncausal and advanced ones. This resolves the well known paradox related to the causality and symmetry properties of the response functions and the effective interaction.