Related papers: Reduced density-matrix functionals applied to the …
We observe the effect of non-zero magnetization m onto the superconducting ground state of the one dimensional repulsive Hubbard model with correlated hopping X. For t/2 < X < 2t/3, the system first manifests…
Using the determinant quantum Monte Carlo method, we investigate the metal-insulator transition in the interacting disordered Hubbard model of a Lieb lattice, in which the system characterizes the flat band centered at the Fermi level. By…
Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative accuracy, due to the lack of significant delocalization error. We however find that many…
We consider the Hubbard model for electrons in a two-dimensional quasiperiodic tiling using the Hartree--Fock approximation. Numerical solutions are obtained for the first three square approximants of the perfect octagonal tiling. At…
We study magnetic properties of the half-filled Hubbard model on the two-dimensional $H_{00}$ hexagonal golden-mean quasiperiodic tiling. The tiling is composed of large and small hexagons, and parallelograms, and its vertex model is…
The celebrated work of Onsager on hard particle systems, based on the truncated second order virial expansion, is valid at relatively low volume fractions for large aspect ratio particles. While it predicts the isotropic-nematic phase…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
We study the half filled Hubbard model on a hypercubic lattice in infinite dimensions in the presence of a staggered magnetic field. An exact Ward-identity between vertex functions and self-energies is derived, that holds in any phase…
Ground state magnetic phase diagrams of the square and simple cubic lattices are investigated for the narrow band Hubbard model within the slave-boson approach by Kotliar and Ruckenstein. The transitions between saturated (half-metallic)…
We use the Gutzwiller Density Functional Theory to calculate ground-state properties and bandstructures of iron in its body-centered-cubic (bcc) and hexagonal-close-packed (hcp) phases. For a Hubbard interaction $U=9\, {\rm eV}$ and…
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
We report the application of the density-matrix renormalization group method to a spatially anisotropic two-dimensional Hubbard model at half-filling. We find a deconfinement transition induced by the transverse hopping parameter $t_y$ from…
Recent quantum-gas microscopy of ultracold atoms and scanning tunneling microscopy of the cuprates reveal new detailed information about doped Mott antiferromagnets, which can be compared with calculations. Using cellular dynamical…
We apply reduced density-matrix functional theory to the parabolically confined quantum Hall droplet in the spin-frozen strong magnetic field regime. One-body reduced density matrix functional method performs remarkably well in obtaining…
Within the tight-binding model taking into account the Coulomb repulsion of electrons at one site (the Hubbard model), an exact calculation of the Fourier transform of the anticommutator Green's function of the C2 dimer as a structural…
Second order Moeller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit and diffusion quantum Monte Carlo (DMC) are used to examine several low energy isomers of the water hexamer. Both approaches predict the so-called…
We establish necessary and sufficient conditions for the N-representability of the universal one-electron reduced density matrix functional. Functionals satisfying these conditions are guaranteed to yield variational upper bounds on the…
We construct a set of exact ground states with a localized ferromagnetic domain wall and an extended spiral structure in a quasi-one-dimensional deformed flat-band Hubbard model. In the case of quarter filling, we show the uniqueness of the…
We present a detailed derivation of the Gutzwiller Density Functional Theory that covers all conceivable cases of symmetries and Gutzwiller wave functions. The method is used in a study of ferromagnetic nickel where we calculate ground…
We study two-component fermions in optical lattices with spatially alternating on-site interactions using dynamical mean-field theory. Calculating the quasi-particle weight, double occupancy, and order parameters for each sublattice, we…