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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…
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We review recent progress in our theoretical understanding of strongly correlated fermion systems in the presence of disorder. Results were obtained by the application of a powerful nonperturbative approach, the Dynamical Mean-Field Theory…
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The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…
We describe the extension of the density matrix embedding theory (DMET) framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We…
Kagome antiferromagnetic metal FeSn has become an attracting platform for the exploration of novel electronic states, such as topological Dirac states and the formation of flat bands by localized electrons. Apart from the electronic…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
The dynamical fluctuations in approaches such as dynamical mean-field theory (DMFT) allow for the self-consistent optimization of a local fragment, hybridized with a true correlated environment. We show that these correlated environmental…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We investigate the binding surface along the Bain path and phonon dispersion relations for the cubic phase of the ferromagnetic binary alloys Fe3X (X = Ni, Pd, Pt) for L12 and DO22 ordered phases from first principles by means of density…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
We investigate the dynamical structure factor associated with lattice fluctuations in a model that approximates the manganites. It involves electrons strongly coupled to core spins, and to lattice distortions, in a weakly disordered…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…
We give a detailed discussion of the recently developed Generalized Dynamical Mean-Field Theory (GDMFT) for a mixture of bosonic and fermionic particles. We show that this method is non-perturbative and exact in infinite dimensions and…
Exploring ultrafast magnetization control in two-dimensional (2D) magnets through optically driven coherent phonons has been well-established. Yet, the microscopic interplay between spin dynamics and lattice degrees of freedom remains less…