We develop a density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wave function which exactly obeys the Gutzwiller approximation for all one-particle operators. The solution of the many-electron problem is mapped onto the self-consistent solution of a set of single-particle Schr\"odinger equations, analogously to standard DFT-local density approximation calculations.
We develop a density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wave function which exactly obeys the Gutzwiller approximation for all one-particle operators. The solution of the many-electron problem is mapped onto the self-consistent solution of a set of single-particle Schr"odinger equations, analogously to standard DFT-local density approximation calculations.
A density-functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ as basic variable. A simple, explicit approximation to the interaction-energy functional $W[\ensuremath{\gamma}]$ of the Hubbard model is derived from exact dimer results, scaling properties of $W[\ensuremath{\gamma}]$ and known limits. Systematic tests on the one-dimensional chain show a remarkable agreement with the Bethe-ansatz exact solution for all interaction regimes and band fillings. New results are obtained for the ground-state energy and charge-excitation gap in two dimensions. A successful description of strong electron correlations within DFT is achieved.
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 via which all physical characteristics of a many-body system can be expressed. It is shown, that function 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.
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.
Most of the basic ideas of the density-functional theory (DFT) are shown to be unrelated to the fact that the particle density is used as the basic variable. After presenting the general formalism and a simple example unrelated to densities, we discuss various approaches to density-functional theory on a lattice. One has proven useful for the understanding of various fundamental issues of the DFT. The exact Kohn-Sham band gap and the band gap in the local-density approximation (LDA) are compared to the exact results for a one-dimensional model. As the interacting homogeneous system can be solved exactly no further approximation is needed to formulate the LDA.
Density functional theory (DFT) is the de facto method for the electronic structure of weakly correlated systems. But for strongly correlated materials, common density functional approximations break down. Here, we derive a many-electron expansion (MEE) in DFT that accounts for successive one-, two-, three-, ... particle interactions within the system. To compute the correction terms, the density is first decomposed into a sum of localized, nodeless one-electron densities (${\ensuremath{\rho}}_{i}$). These one-electron densities are used to construct relevant two- (${\ensuremath{\rho}}_{i}+{\ensuremath{\rho}}_{j}$), three- (${\ensuremath{\rho}}_{i}+{\ensuremath{\rho}}_{j}+{\ensuremath{\rho}}_{k}$), ... electron densities. Numerically exact results for these few-particle densities can then be used to correct an approximate density functional via any of several many-body expansions. We show that the resulting hierarchy gives accurate results for several important model systems: the Hubbard and Peierls-Hubbard models in 1D and the pure Hubbard model in 2D. We further show that the method is numerically convergent for strongly correlated systems: applying successively higher order corrections leads to systematic improvement of the results. MEE thus provides a hierarchy of density functional approximations that applies to both weakly and strongly correlated systems.
Accurate descriptions of the electronic properties of molecules, solids and other materials are crucial in the development of many modern technologies, and are therefore the subject of much scientific research. In tandem with experimental research, computational simulations play a huge role. Density functional theory (DFT) is the most popular method for performing ground-state electronic structure calculations due to its accuracy in many situations along with its computational efficiency. Its time-dependent extension (TDDFT) allows the modelling of the dynamics of systems of interacting electrons. (TD)DFT is an exact theory in principle, but requires approximations in practice, specifically to the many-body effects of electron exchange and correlation (xc), which are described by some unknown universal functional. Despite much success, it often proves inadequate in many scenarios of increasing interest. Therefore, we aim to contribute to the development of improved approximate density functionals. \n \nIn this thesis, we take the approach of studying small model systems for which we can compute the exact functionals. These systems are designed to exhibit the key features present in realistic quantum systems, such as atoms and molecules, which the exact universal (TD)DFT functional is capable of describing, but are often ill-described by the commonly used approximations. By analysing the nature of these exact functionals, we gain valuable insight into their fundamental properties, together with identifying where the current approximations are lacking, thereby allowing us to suggest how these approximations may be improved.