Related papers: The Gutzwiller Density Functional Theory
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
We introduce a novel extension of the Gutzwiller variational wavefunction able to deal with insulators that escape any mean-field like description, as for instance non-magnetic insulators. As an application, we study the Mott transition…
Correlation computations on multiband Hubbard Hamiltonians are presented. It is shown why the proper degeneracy is of vital importance and that the atomic exchange interaction plays a particular role. The different methods are connected,…
We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order…
Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…
We work out the details of a correspondence observed by Goodwillie between cosimplicial spaces and good functors from a category of open subsets of the interval to the category of compactly generated weak Hausdorff spaces. Using this, we…
A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…
The density matrix, i.e. the Fourier transform of the momentum distribution, is obtained analytically for all magnetization of the Gutzwiller wave function in one dimension with exclusion of double occupancy per site. The present result…
Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
The variational discrete action theory (VDAT) at \mathcal{N}=3 is a potent tool for accurately capturing Mott and Hund physics at zero temperature in d=\infty at a cost comparable to the Gutzwiller approximation, which is recovered by VDAT…
We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…
The general method for treating non-Gaussian wave functionals in the Hamiltonian formulation of a quantum field theory, which was previously proposed and developed for Yang--Mills theory in Coulomb gauge, is generalized to full QCD. For…
We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…
In the past decade, classical dynamical density functional theory (DDFT) has been developed and widely applied to the Brownian dynamics of interacting colloidal particles. One of the possible derivation routes of DDFT from the microscopic…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for…
We study Hartree-Fock, Gutzwiller, Baeriswyl, and combined Gutzwiller-Baeriswyl wave functions for the exactly solvable one-dimensional $1/r$-Hubbard model. We find that none of these variational wave functions is able to correctly…
We transform the quartic Hubbard terms in the extended Hubbard model to a quadratic form by making the Hubbard-Stratonovich transformation for the electron operators. This transformation allows us to derive exact results for mass operator…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…