Related papers: Self-interaction correction in the LDA+U method
A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…
Using the LDA+$\textit{U}_\text{sc}$ method, we present calculations phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. The Hubbard parameter $U$ is determined self-consistently simultaneously…
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…
Greiter claimed erroneously that the pi-excitation of the Hubbard model has an energy of the order of U. This mistake originates from a inconsistent treatment of the two particle Hartree energy and the Hartee correction to the chemical…
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
In the framework of the LSDA+U method electronic structure and magnetic properties of the intermetallic compound Gd2Fe17 for both rhombohedral and hexagonal phases have been calculated. On top of that, ab initio exchange interaction…
We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case…
In perturbation theory the infrared structure of the electroweak interactions produces large corrections proportional to double logarithms log^2 (s/m^2), similar to Sudakov logarithms in QED, when the scale s is much larger than the typical…
An analytical expression for the self-energy of the infinite-dimensional Hubbard model is proposed that interpolates between different exactly solvable limits. We profit by the combination of two recent approaches that are based on the…
Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized…
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) with the…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet…
We develop an efficient method to calculate the third-order corrections to the self-energy of the hole-doped two-dimensional Hubbard model in space-time representation. Using the Dyson equation we evaluate the renormalized spectral function…
The Density Functional Theory plus Hubbard $U$ (DFT+$U$) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of transition-metal and lanthanide bearing crystals, and…
It is well-known from unrestricted Hartree-Fock computations that the 2D Hubbard model does not have homogeneous mean field states in significant regions of parameter space away from half filling. This is incompatible with standard mean…
We extend the periodic Anderson model by switching on a Hubbard $U_d$ for the conduction electrons. The nearly integral valent (Kondo) limit of the Anderson--Hubbard model is studied with the Gutzwiller variational method. The new formula…
We investigate, by numerically calculating the charge stiffness, the effects of random diagonal disorder and electron-electron interaction on the nature of the ground state in the 2D Hubbard model through the finite size exact…
The ground-state hyperfine splitting values of high-Z boronlike ions are calculated. Calculation of the interelectronic-interaction contribution is based on a combination of the 1/Z perturbation theory and the large-scale…