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Rare-earth monopnictides are predicted to be nontrivial semimetal candidates and show pressure-induced superconductivity. Here, we grow LuBi single crystal and study the magnetization, transport behaviors and electronic band structures to…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
Detailed analysis of the magnetic properties of the Hubbard model within dynamical mean-field theory (DMFT) is presented. Using a RPA-like decoupling of two-particle propagators we derive a universal form for susceptibilities, which…
Correlated electrons in a binary alloy $A_{x}B_{1-x}$ are investigated within the Hubbard model and dynamical mean--field theory (DMFT). The random energies $\epsilon_{i}$ have a bimodal probability distribution and an energy separation…
We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…
We generalize the dynamical - mean field theory (DMFT) by including into the DMFT equations dependence on correlation length of pseudogap fluctuations via additional (momentum dependent) self - energy. This self - energy describes non -…
We study the magnetic field driven metal-to-insulator transition in half-filled Hubbard model on the Bethe lattice, using the dynamical mean-field theory by solving the quantum impurity problem with density-matrix renormalization group…
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
Dynamical mean field theory (DMFT) is used to study neutron matter, both with and without admixture of the proton fraction. The system is approximated by the lattice Habbard model. The corresponding equation of state as a function of…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a (momentum dependent) ``external'' self-energy \Sigma_k. This external self-energy describes non-local dynamical…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…
Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…
The incommensurate spin-density-wave (SDW) phase in (TMTTF)$_2$Br was investigated through transport measurements under pressure and magnetic fields parallel to the $c^{\ast}$ axis. For the incommensurate SDW phase of (TMTTF)$_2$Br…
Renormalization is one of the basic notions of condensed matter physics. Based on the concept of renormalization, the Landau's {\em Fermi liquid} theory has been able to explain, why despite the presence of Coulomb interactions, the free…
Dynamical mean-field theory (DMFT) is a cornerstone technique for studying strongly correlated electronic systems. However, each DMFT step is computationally demanding, and many iterations can be required to achieve convergence. Here, we…
The dynamical mean-field theory (DMFT) combined with the fluctuation exchange (FLEX) method, namely FLEX+DMFT, is an approach for correlated electron systems to incorporate both local and non-local long-range correlations in a…
Tight binding electrons on a honeycomb lattice are described by an effective Dirac theory at low energies. Lowering symmetry by an alternate ionic potential ($\Delta$) generates a single-particle gap in the spectrum. We employ the dynamical…