Related papers: Calculations of single particle spectra in density…
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…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the…
An effective action approach to Kohn-Sham density functional theory is used to illustrate how the exact Green's function can be calculated in terms of the Kohn-Sham Green's function. An example based on Skyrme energy functionals shows that…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $\phi_1$,…
The density functional scheme for calculating the pair density is presented by means of the constrained-search technique. The resultant single-particle equation takes the form of the modified Hartree-Fock equation which contains the kinetic…
We present analytic expressions for the exact density functional and Kohn-Sham Hamiltonian of simple tight-binding models of correlated electrons. These are the single- and double-site versions of the Anderson, Hubbard and spinless fermion…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…
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…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…