Related papers: Estimates of Effective Hubbard Model Parameters fo…
We propose twisted homobilayer of a carbon allotrope, C$_{568}$, to be a promising platform to realize controllable square lattice single-band extended Hubbard model. This setup has the advantage of a widely tunable $t'/t$ ratio without…
The Hubbard model is a "highly oversimplified model" for electrons in a solid which interact with each other through extremely short ranged repulsive (Coulomb) interaction. The Hamiltonian of the Hubbard model consists of two pieces; H_hop…
We derive an effective spin Hamiltonian for the one-dimensional half-filled asymmetric ionic Hubbard model with alternating on-site interaction in the limit of strong repulsion. It is shown that the effective Hamiltonian is that of a spin…
We implement the rotationally-invariant formulation of the two-dimensional Hubbard model, with nearest-neighbors hopping $t$, which allows for the analytical study of the system in the low-energy limit. Both U(1) and SU(2) gauge…
The recently discovered FeAs-based superconductors show intriguing behavior and unusual dynamics of electrons and holes which occupy the Fe $d$-orbitals and As $4s$ and $4p$ orbitals. Starting from the atomic limit, we carry out a strong…
Spin-only descriptions of the half-filled one-band Hubbard model are relevant for a wide range of Mott insulators. In addition to the usual Heisenberg exchange, many new types of interactions, including ring exchange, appear in the…
In the paper the thermodynamics of a cubic cluster with 8 sites at quarter filling is characterized by means of exact diagonalization technique. Particular emphasis is put on the behaviour of such response functions as specific heat and…
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…
We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the h_u highest occupied orbital of molecular C60. We obtain a multiplet-averaged Hubbard U ~ 3 eV, and four Hund-rule-like intra-molecular…
The interactions between holes in the Hubbard model, in the low density, intermediate to strong coupling limit, are investigated by systematically improving mean field calculations. The Configuration Interaction basis set is constructed by…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
The optical conductivity \sigma(\omega) in the two-dimensional Hubbard model is examined by applying the exact diagonalization technique to small square clusters with periodic boundary conditions up to \sqrt{20} X \sqrt{20} sites.…
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…
We discuss the construction of low-energy tight-binding Hamiltonians for condensed matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given…
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…
Based on the standard many-fermion field theory, the authors construct models describing ultracold fermions in a 1D optical lattices by implementing a mode expansion of the fermionic field operator where modes, in addition to space…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…