Related papers: `Interaction annealing' to determine effective qua…
Motivated by twisted transition metal dichalcogenides (TMDs), we study an extended Hubbard model with both on-site and off-site repulsive interactions, in which Mott insulating states with concomitant charge order occur at fractional…
A profound problem in modern condensed matter physics is discovering and understanding the nature of the fluctuations and their coupling to fermions in cuprates which lead to high temperature superconductivity and the invariably associated…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
We present a systematic analysis on the basis of ab initio calculations and many-body perturbation theory for clarifying the dominant fluctuation in complex charge-spin-orbital coupled systems. For a tight-binding multiband model obtained…
We investigate the Kondo effect in a double-quantum-dot which is capacitively coupled to a charge-Qubit. It is shown that due to this capacitive coupling, the bare inter-dot repulsive interaction in the double-quantum-dot is effectively…
Contemporary quantum materials research is guided by themes of topology and of electronic correlations. A confluence of these two themes is engineered in "moir\'e materials", an emerging class of highly tunable, strongly correlated…
Long-range Coulomb forces give rise to correlated insulating states when charge particles populate a moir\'{e} superlattice at certain fractional filling factors. Such behavior is characterized by a broken translation symmetry wherein…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
We study long-range interacting electrons on the triangular lattice using mixed quantum/classical simulations going beyond the usual classical descriptions of the lattice Coulomb fluid. Our results in the strong interaction limit indicate…
Measuring bipartite fluctuations of a conserved charge, such as the particle number, is a powerful approach to understanding quantum systems. When the measured region has sharp corners, the bipartite fluctuation receives an additional…
The recently synthesized layered nickelate La$_4$Ni$_3$O$_8$, with its cuprate-like NiO$_2$ layers, seemingly requires a Ni1 ($d^8$)+2Ni2 ($d^9$) charge order, together with strong correlation effects, to account for its insulating…
We develop a strong coupling approach towards quantum magnetism in Mott insulators for Wannier obstructed bands. Despite the lack of Wannier orbitals, electrons can still singly occupy a set of exponentially-localized but nonorthogonal…
Realistic electronic-structure calculations for correlated Mott insulators are notoriously hard. Here we present an ab initio multiconfiguration scheme that adequately describes strong correlation effects involving Cu 3d and O 2p electrons…
Much effort has been devoted to the electronic properties of relatively thick ZrTe5 crystals, focusing on their three-dimensional topological effects. Thin ZrTe5 crystals, on the other hand, were much less explored experimentally. Here we…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
A simple effective model of charge ordered insulators is studied. The tight binding Hamiltonian consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…
We use synchrotron x-ray diffraction and electrical transport under pressure to probe both the magnetism and the structure of single crystal NiS2 across its Mott-Hubbard transition. In the insulator, the low-temperature antiferromagnetic…
We study electrons hopping on a kagome lattice at third filling described by an extended Hubbard Hamiltonian with on-site and nearest-neighbour repulsions in the strongly correlated limit. As a consequence of the commensurate filling and…
Spin-$1/2$ chains with alternating antiferromagnetic and ferromagnetic couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density matrix…