Related papers: `Interaction annealing' to determine effective qua…
In a solid material strong interactions between the electrons can lead to surprising properties. A prime example is the Mott insulator, where the suppression of conductivity is a result of interactions and not the consequence of a filled…
Superconductivity is an emergent phenomena in the sense that the energy scale associated with Cooper pairing is generically much lower than the typical kinetic energy of electrons. Addressing the mechanism of Cooper pairing amounts to…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
The quintessential two-dimensional lattice model that describes the competition between the kinetic energy of electrons and their short-range repulsive interactions is the repulsive Hubbard model. We study a time-reversal symmetric variant…
Quantum lattice systems are rigorously studied at low temperatures. When the Hamiltonian of the system consists of a potential (diagonal) term and a - small - off-diagonal matrix containing typically quantum effects, such as a hopping…
Mott insulating behavior is induced by strong electron correlation and can lead to exotic states of matter such as unconventional superconductivity and quantum spin liquids. Recent advances in van der Waals material synthesis enable the…
The effective lattice models in strongly correlated electron systems are \emph{derived} in particular for the cuprate superconductors, that incorporate the quantum fluctuations of the spin Berry's phase and the antiferromagnetic…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We present an explanation for the puzzling spectral and transport properties of layered cobaltates close to the band-insulator limit, which relies on the key effect of charge ordering. Blocking a significant fraction of the lattice sites…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
Recent discovery of correlated electronic phases in twisted heterostructures raised a surge of interests in studying models and materials with flat bands where the electronic excitations are nearly dispersionless in momentum space. As such,…
We develop a theory of the correlated magnetically ordered insulating state at the edge of a two-dimensional topological insulator. We demonstrate that the gapped spin-polarized state, induced by the application of the magnetic field $B$,…
At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its…
For the first time, new important features of the fluctuation electromagnetic interaction between a small conducting particle and a smooth surface of polarizable medium (both dielectric and metallic) are worked out. The particle is…
Moir\'e structures, along with line-graph-based $d$-electron systems, represent a setting to realize flat bands. One form of the associated strong correlation physics is the Kondo effect. Here, we address the recently observed Kondo-driven…
We report a detailed study of a model Hamiltonian which exhibits a rich interplay of geometrical spin frustration, strong electronic correlations, and charge ordering. The character of the insulating phase depends on the magnitude of…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
Coexistence of localized and extended excitations is central to the macroscopic properties of correlated materials. For 5d transition metal compounds, electron correlations alone generally do not lead to a metal-insulator (Mott) transition,…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…