Related papers: Effective Coulomb interactions within BEDT-TTF dim…

DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involvement of external parameters in the underlying model…

We examine the phase diagram of the extended Hubbard model on a square lattice, for both attractive and repulsive nearest-neighbor interactions, using CDMFT+HFD, a combination of Cluster Dynamical Mean Field theory (CDMFT) and a…

We propose a device for studying the Fermi-Hubbard model with long-range Coulomb interactions using an array of quantum dots defined in a semiconductor two-dimensional electron gas system. Bands with energies above the lowest energy band…

We consider a system of two-dimensional electrons strongly localized by disorder. Interactions create a gap in the average tunneling density of states $\nu(E)$ at energies, E, close to the Fermi level. We derive a system of self-consistent…

Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…

We study exchange interactions in iron and nickel within the DFT+DMFT approach with density-density and SU(2) symmetric Coulomb interaction. In particular, we analyze the representation of exchange interactions through the electron…

We investigate the metal-insulator transition of the one-dimensional SU(N) Hubbard model for repulsive interaction. Using the bosonization approach a Mott transition in the charge sector at half-filling (k_F=\pi/Na_0) is conjectured for N >…

Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…

We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of…

A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…

In the most studied family of organic superconductors kappa-(BEDT-TTF)_2X, the BEDT-TTF molecules that make up the conducting planes are coupled as dimers. For some anions X, an antiferromagnetic insulator is found at low temperatures…

The Gutzwiller wave function for the three-band Hubbard model on a two dimensional CuO$_2$ plane is studied by using the variational Monte Carlo (VMC) method in the limit $U_d \to \infty$, where $U_d$ is the Coulomb repulsion between holes…

Motivated by the results of recent thermoelectric effect studies, we show the effects of Coulomb interactions on the Seebeck coefficient based on an extended Hubbard model that describes the electronic states of a slightly doped organic…

We investigate the role of long-range Coulomb interactions in $M$-valley moir\'es using the self-consistent Hartree-Fock approximation. This platform was recently proposed [Nature 643, 376 (2025) and arXiv:2411.18828 (2024)] as a new class…

We study the one-band Hubbard model at half filling with hopping asymmetry and its effective model at finite but large U up to the second order of tmix/U. Two variational wave functions, the resonating valence bond (RVB) wave function and…

The effect of the Coulomb repulsion of holes on the Cooper instability in an ensemble of spin-polaron quasiparticles has been analyzed, taking into account the peculiarities of the crystallographic structure of the CuO$_2$ plane, which are…

We study the Holstein-Hubbard model at half filling to explore ordered phases including su- perconductivity (SC), antiferromagnetism (AF), and charge order (CO) in situations where the electron-electron and electron-phonon interactions are…

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…

Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…

VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…