Related papers: The Gutzwiller Density Functional Theory
The ionic Hubbard model on a cubic lattice is investigated using analytical approximations and Wilson's renormalization group for the charge excitation spectrum. Near the Mott insulating regime, where the Hubbard repulsion starts to…
We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any given observable as an explicit hyper-density functional.…
We develop a variational wave function for the ground state of a one-dimensional bosonic lattice gas. The variational theory is initally developed for the quantum rotor model and later on extended to the Bose-Hubbard model. This theory is…
We study the correlation-induced deformation of Fermi surfaces by means of a new diagrammatic method which allows for the analytical evaluation of Gutzwiller wave functions in finite dimensions. In agreement with renormalization-group…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Functional data describe a wide range of processes, such as growth curves and spectral absorption. In this study, we analyze air pollution data from the In-service Aircraft for a Global Observing System, focusing on the spatial interactions…
We investigate the possibility and stability of bandferromagnetism in the single-band Hubbard model. This model poses a highly non-trivial many-body problem the general solution of which has not been found up to now. Approximations are…
We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear…
We propose a new approach to quantum phase transitions in terms of the density-functional fidelity, which measures the similarity between density distributions of two ground states in parameter space. The key feature of the approach, as we…
We discuss the validity of generalized Debye-H\"uckel (GDH) equation proposed by Fisher {\itshape et al.} from the functional integral point of view. The GDH theory considers fluctuations around prescribed densities of positive and negative…
In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
We study by dynamical mean field theory the ground state of a quarter-filled Hubbard model of two bands with different bandwidths. At half-filling, this model is known to display an orbital selective Mott transition, with the narrower band…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
In this work we analyze the variational problem emerging from the Gutzwiller approach to strongly correlated systems. This problem comprises the two main steps: evaluation and minimization of the ground state energy $W$ for the postulated…
The generalization of the Gutzwiller approximation to inhomogeneous systems is considered, with extra spin-and-site-dependent fugacity factors included. It is found that the inclusion of fugacity factors reconciles the seemingly…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
A slave-boson functional-integral method has been developed for the Hubbard model with arbitrary, orbital degeneracy $D$. Its saddle-point mean-field theory is equivalent to the Gutzwiller approximation, as in the case of single-band…