Related papers: Prediction of the atomistic Hubbard U interaction …
We introduce a new image contrast mechanism for scanning transmission electron microscopy (STEM) that derives from the local symmetry within the specimen. For a given position of the electron probe on the specimen, the image intensity is…
In this paper the two dimensional extended Hubbard model with intersite magnetic Ising-like interaction in the atomic limit is analyzed by means of the classical Monte Carlo method in the grand canonical ensemble. Such an effective simple…
We derive a widely-applicable first principles approach for determining two-body, static effective interactions for low-energy Hamiltonians with quantitative accuracy. The algebraic construction rigorously conserves all instantaneous…
Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…
Detailed analysis of the magnetic properties of the Hubbard model within dynamical mean-field theory (DMFT) is presented. Using a RPA-like decoupling of two-particle propagators we derive a universal form for susceptibilities, which…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
An $ab$ $initio$ investigation of the family of molecular compounds TM$_2$$X$ is conducted, where TM is either TMTSF or TMTTF and $X$ takes centrosymmetric monovalent anions. By deriving the extended Hubbard-type Hamiltonians from…
We have performed a variational Monte Carlo simulation to study the ground state of a two-dimensional Hubbard model on a square lattice in the strong coupling region. The energy gain of possible inhomogeneous electron states are computed as…
Originally, the Hubbard model has been derived for describing the behaviour of strongly-correlated electrons in solids. However, since over a decade now, variations of it are also routinely being implemented with ultracold atoms in optical…
In this work we performed density functional theory calculations for a twisted bilayer graphene (BLG). Several conmensurable rotation angles were analyzed and for each one a constant height mode STM image was obtained. These STM images,…
The two-dimensional Hubbard model is studied for small values of the interaction strength (U of the order of the hopping amplitude t), using a variational ansatz well suited for this regime. The wave function, a refined Gutzwiller ansatz,…
We study the role of electron correlations in the presumed type II Weyl semimetallic candidate $\gamma$-MoTe$_2$ by employing density functional theory (DFT) where the on-site Coulomb repulsion (Hubbard U) for the Mo 4$d$ states is included…
Recent progress in treating the dynamically screened nature of the Coulomb interaction in strongly correlated lattice models and materials is reviewed with a focus on computational schemes based on the dynamical mean field approximation. We…
The rich physics of magic angle twisted bilayer graphene (TBG) results from the Coulomb interactions of electrons in flat bands of non-trivial topology. While the bands' dispersion is well characterized, accessing their topology remains an…
The Fermi-Hubbard model (FHM) is a cornerstone of modern condensed matter theory. Developed for interacting electrons in solids, which typically exhibit SU($2$) symmetry, it describes a wide range of phenomena, such as metal to insulator…
We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…
We propose cotunneling as the microscopic mechanism that makes possible inelastic electron spectroscopy of magnetic atoms in surfaces for a wide range of systems, including single magnetic adatoms, molecules and molecular stacks. We…
We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…
Recent scanning tunneling spectroscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM…
We revisit the Glauber model to study the heavy ion reaction cross sections and elastic scattering angular distributions at low and intermediate energies. The Glauber model takes nucleon-nucleon cross sections and nuclear densities as…