Related papers: Obtaining correct orbital ground states in $f$ ele…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
We construct a class of exact ground states for correlated electrons on pentagon chains in the high density region and discuss their physical properties. In this procedure the Hamiltonian is first cast in a positive semidefinite form using…
We re-examine the commonly used density functional theory plus Hubbard \textit{U} (DFT$+U$) method for the case of non-collinear magnets. While many studies neglect to explicitly include the exchange correction parameter \textit{J}, or…
While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the LDA Stoner approach onto LDA+U, we show that LDA+U enhances…
A combination of small-cluster exact-diagonalization calculations and a well-controlled approximative method is used to study the ground-state phase diagram of the spin-one-half Falicov-Kimball model extended by the spin-dependent on-site…
The recent non-empirical semi-local exchange functional of Armiento and K\"ummel, the AK13 [PRL 111, 036402 (2013)] incorporates a number of features reproduced by higher-order theory. The AK13 potential behaves analogously with the…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
Orbital reconstruction at interfaces between YBa2Cu3O6 and SrO-terminated SrTiO3 is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). The change of population of interfacial Cu 3d orbitals…
The LDA+U method is widely used to study the properties of realistic solids with strong electron correlations. One of its main shortcomings is that it does not provide direct access to the temperature dependence of material properties such…
Electron-electron interactions in half-filled high Landau levels in two-dimensional electron gases in a strong perpendicular magnetic field can lead to states with anisotropic longitudinal resistance. This longitudinal resitance is…
The self-interaction corrected (SIC) local spin-density approximation (LSD) is used to investigate the groundstate valency configuration of the actinide ions in the actinide mono-carbides, AC (A = U, Np, Pu, Am, Cm), and the actinide…
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…
The effects of tetragonal strain on electronic and magnetic properties of strontium-doped lanthanum manganite, La_{2/3}Sr_{1/3}MnO_3 (LSMO), are investigated by means of density-functional methods. As far as the structural properties are…
Using density functional theory combined with a Hubbard model (DFT+U ), the electronic band structure of CrI3 multilayers, both free-standing and enclosed between graphene contacts, is calculated. We show that the DFT+U approach, together…
We present a modified version of the Judd-Ofelt theory, which describes the intensities of f-f transitions for trivalent lanthanide ions (Ln$^{3+}$) in solids. In our model, the properties of the dopant are calculated with well-established…
We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C$_6$H$_4$S$_2$)$_2$]$^z$ in two oxidation states ($z$$=$$-2$, $-$1) using density-functional theory (DFT) with Fermi-L\"owdin orbital (FLO)…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
We explore the ground states in population-imbalanced attractive 1-D fermionic optical lattice filling $p$ orbitals over the lowest $s$ one by using the density-matrix-renormalization-group (DMRG) method. The DMRG calculations find the…