Related papers: Prediction of the atomistic Hubbard U interaction …
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
Transition metal dichalcogenide (TMD) moir\'e heterostructures provide an ideal platform to explore the extended Hubbard model1 where long-range Coulomb interactions play a critical role in determining strongly correlated electron states.…
Explicit predictions for Scanning Tunneling Microscopy (STM) on interacting one-dimensional electron systems are made using the Luttinger liquid formalism. The STM current changes with distance from an impurity or boundary in a…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
Recent experiments on twisted bilayer graphene show the urgent need for establishing a low-energy lattice model for the system. We use the constrained random phase approximation to study the interaction parameters of such models taking into…
The Hubbard on-site repulsion $U$ between opposite spin electrons on the same atomic orbital is widely regarded to be the most important source of electronic correlation in solids. Here we extend the Hubbard model to account for the fact…
We investigate the effect of on-site Coulomb repulsion $U$ on the band gap of the electrically gated bilayer graphene by employing coherent potential approximation in the paramagnetic state, based on an ionic two-layer Hubbard model. We…
Strongly interacting fermionic atoms on optical lattices are studied through a Hubbard-like model Hamiltonian, in which tunneling rates of atoms and molecules between neighboring sites are assumed to be different. In the limit of large…
We propose a novel experimental probe for cold atomic gases analogous to the scanning tunnelling microscope (STM) in condensed matter. This probe uses the coherent coupling of a single particle to the system. Depending on the measurement…
Former results for a Tight-Binding (TB) model of CuO planes in La2CuO4 are reinterpreted here to underline their wider implications. It is noted that physical systems being appropriately described by the TB model can exhibit the main…
The understanding of the mechanisms responsible for superconductivity in strongly correlated systems is an interesting and important subject in condensed matter physics. Several theoretical proposals were considered for these systems. The…
We derive the Hamiltonian for trilayer moir\'e systems with the Coulomb interaction projected onto the bands near the charge neutrality point. Motivated by the latest experimental results, we focus on the twisted symmetric trilayer graphene…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
We report on a non-perturbative approach to the 1D and 2D Hubbard models that is capable of recovering both strong and weak-coupling limits. We first show that even when the on-site Coulomb repulsion, U, is much smaller than the bandwith,…
We present a fast and efficient tight-binding (TB) method for simulating scanning tunneling microscopy (STM) imaging of adsorbate molecules on ultrathin insulating films. Due to the electronic decoupling of the molecule from the metal…
We calculate the effective Coulomb interactions between holes in dimers of the organic molecule BEDT-TTF in vacuo. We use density functional theory (DFT) to parameterise Hubbard models for beta and kappa phase organic charge transfer salts.…
We introduce a scheme that combines photon-assisted tunneling by a moving optical lattice with strong Hubbard interactions, and allows for the quantum simulation of paradigmatic quantum many-body models. We show that, in a certain regime,…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
This paper provides an error estimate for the u-series method of the Coulomb interaction in molecular dynamics simulations. We show that the number of truncated Gaussians $M$ in the u-series and the base of interpolation nodes $b$ in the…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…