New Approach to Density Functional Theory and Description of Spectra of Finite Electron Systems

TL;DR

This paper introduces a self-consistent density functional theory approach for finite multi-electron systems, providing a new functional equation for effective interactions and analyzing single particle spectra.

Contribution

It presents an exact functional equation for effective interactions and clarifies the relationship between single particle spectra and Kohn-Sham eigenvalues.

Findings

Single particle spectra differ from Kohn-Sham eigenvalues.

The approach enables calculation of ground and dynamic properties.

Provides a new framework for excitation spectra analysis.

Abstract

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from which one can construct the action functional, density functional, the response functions, and excitation spectra of the considered systems, is outlined. In the context of the density functional theory we consider the single particle excitation spectra of electron systems and relate the single particle spectrum to the eigenvalues of the corresponding Kohn-Sham equations. We find that the single particle spectrum coincides neither with the eigenvalues of the Kohn-Sham equations nor with those of the Hartree-Fock equations.