Related papers: The Gutzwiller Density Functional Theory
The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency-dependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
A systematic study has been made on the metal-insulator (MI) transition of the doubly degenerate Hubbard model (DHM) in the paramagnetic ground state, by using the slave-boson mean-field theory which is equivalent to the Gutzwiller…
Magnetization process of the Gutzwiller wave function is studied accurately by a variational Monte Carlo method. We apply it to the one-dimensional (1D) and 2D Hubbard models (HM), and to the 1D periodic Anderson model (PAM) without orbital…
We study the Mott-insulator transition of bosonic atoms in optical lattices. Using perturbation theory, we analyze the deviations from the mean-field Gutzwiller ansatz, which become appreciable for intermediate values of the ratio between…
We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these…
We introduce a new slave-boson mean-field theory which allows the investigation of general multi-band Hubbard models. Unlike earlier attempts of such a generalisation, in our approach the quantum-mechanical problem is exactly reformulated…
We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework,…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We present an approach for evaluating Wannier functions, offering an alternative perspective on their role in many-body systems. Unlike traditional methods, such as the maximally localized Wannier functions approach, which focuses on…
According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…
The Mott-Hubbard metal-insulator transition is investigated in a two-band Hubbard model within dynamical mean-field theory. To this end, we use a suitable extension of Wilson's numerical renormalization group for the solution of the…
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…
We demonstrate that a recently introduced slave-boson mean-field theory is equivalent to our Gutzwiller theory for multi-band Hubbard models with general onsite interactions. We relate the different objects that appear in both approaches at…
The Wigner function for one and two-mode quantum systems is explicitely expressed in terms of the marginal distribution for the generic linearly transformed quadratures. Then, also the density operator of those systems is written in terms…
The one-dimensional Hubbard model is investigated by means of two different cluster schemes suited to introduce short-range spatial correlations beyond the single-site Dynamical Mean-Field Theory, namely the Cluster-Dynamical Mean-Field…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
The application of methods of time-dependent density functional theory (TDDFT) to systems of qubits provided the interesting possibility of simulating an assigned Hamiltonian evolution by means of an auxiliary Hamiltonian having different…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…