Related papers: Electron correlation effects and magnetic ordering…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
An effective Hamiltonian approach is used to study the effect of Landau-level mixing on the energy spectrum of electrons in a smooth but random magnetic field B(r) with a finite uniform component B_0. It is found that, as opposed to…
A first-principles electronic structure study of orthorhombic, monoclinic and rhombohedral LiMnO$_{2}$ has been carried out using the full-potential linearized augmented plane-wave method. The exchange and correlations have been treated…
The electronic structure and magnetism of chromia (corundum-type Cr2O3) are studied using full-potential first-principles calculations. The electronic correlations are included within the LSDA+U method. The energies of different magnetic…
We numerically investigate the effect of electron correlation on the integer quantum Hall effect in a square lattice. Increasing the correlation strength via the effective onsite repulsion parameter $U$ degrades the quantization of $\nu =…
In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schr\"odinger equation. Such an error in the different calculations is not…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
A consistent picture on the mean-field level of the magnetic properties and electronic structure of the superconducting itinerant ferromagnet UGe$_2$ is shown to require inclusion of correlation effects beyond the local density…
A classical coulombic correlation functional in one-loop (1L) and local-density-approximation (LDA) is derived for electrolyte solutions, starting from a first-principles many-body partition function. The 1L-LDA functional captures…
Recognising the difficulties in systematic understanding of the physical characteristics of strongly correlated f-electron systems, we considered it worthwhile to subject the so-called "normal" f-electron systems like those of Gd to careful…
Magneto-electronic properties of buckled monolayer GaAs is studied by the developed generalized tight-binding model, considering the buckled structure, multi-orbital chemical bondings, spin-orbit coupling, electric field, and magnetic field…
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…
LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…
The effect of on-site electron-electron repulsion $U$ in a band insulator is explored for a bilayer Hubbard Hamiltonian with opposite sign hopping in the two sheets. The ground state phase diagram is determined at half-filling in the plane…
We investigate electron correlation effects in internuclear-distance-dependent enhanced ionization of $\mathrm{H}_2$, $\mathrm{LiH}$, and $\mathrm{HF}$ molecules by intense near-infrared laser pulses using a 3D description of the systems…
We study the effect of correlation on the Bragg reflection in the 3D electron gas, the 1D Luttinger liquid, and the 1D Hubbard model in an alternating periodic potential at half-filling. In the last system, we suggest a…
We investigate the emergence of ferromagnetism in the two-dimensional metal-halide CoBr$_2$, with a special focus on the role of electronic correlations. The calculated phonon spectrum shows that the system is thermodynamically stable…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…