Related papers: Double Counting in LDA+DMFT - The Example of NiO

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

We present an ab initio quantum theory of the metal-insulator transition in Ti$_2$O$_3$. The recently developed cluster LDA+DMFT scheme is applied to describe the many-body features of this compound. The conventional single site DMFT cannot…

The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…

Junctions of doped Mott insulators offer a route to rectification at frequencies beyond the terahertz range. Mott insulators have strong electronic correlations and therefore short timescales for electron-electron scattering. It is this…

We address the nature of the Mott transition in the Hubbard model at half-filling using cluster Dynamical Mean Field Theory (DMFT). We compare cluster DMFT results with those of single site DMFT. We show that inclusion of the short range…

We present a diagrammatic Monte Carlo method for quantum impurity problems with general interactions and general hybridization functions. Our method uses a recursive determinant scheme to sample diagrams for the scattering amplitude. Unlike…

We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a…

The problem of two-dimensional (2-D) direction-of-arrival (DOA) estimation for the L-shaped nested array is considered. Typically, the multi-dimensional structure of the received signal in co-array domain is ignored in the problem…

Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…

We investigate the metal insulator transitions at finite temperature for the Hubbard model with diagonal alloy disorder. We solve the dynamical mean field theory equations with the non crossing approximation and we use the coherent…

Using the DFT+dynamical mean-field theory method we revisit the pressure-temperature phase diagram of the prototypical correlated insulator NiO. We study the pressure-induced evolution of the electronic structure, magnetic state, and…

We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…

While density functional theory (DFT) is widely applied for its combination of cost and accuracy, corrections (e.g., DFT+U) that improve it are often needed to tackle correlated transition-metal chemistry. In principle, the functional form…

LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound of the new high-T_c iron oxypnictides. The average Coulomb…

The achievable data rates of current fiber-optic wavelength-division-multiplexing (WDM) systems are limited by nonlinear interactions between different subchannels. Recently, it was thus proposed to replace the conventional Fourier…

We derive a formula for the electric polarization of interacting insulators, expressed in terms of the full Green's and vertex functions. We exemplify this method in the half-filled ionic Hubbard model treated within dynamical mean field…

The paramagnetic phase of the one-band Hubbard model is studied at zero-temperature, within the framework of dynamical mean-field theory, and for general particle-hole asymmetry where a doping-induced Mott transition occurs. Our primary…

For doped two-dimensional Mott insulators in their normal state, the challenge is to understand the evolution from a conventional metal at high doping to a strongly correlated metal near the Mott insulator at zero doping. To this end, we…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

We investigate the dielectric breakdown of mesoscopic Mott insulators, a phenomenon where a strong electric field destabilizes the insulating state, resulting in a transition to a metallic phase. Using the Landau-Zener formalism, which…