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The competition between commensurate and incommensurate spin-density-wave phases in the infinite-dimensional single-band Hubbard model is examined with quantum Monte Carlo simulation and strong and weak coupling approximations. Quantum…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
The XXZ model on a square lattice in the presence of a transverse magnetic field is studied within the spin wave theory to investigate the resulting canted antiferromagnet. The small and large field regimes are probed separately both for…
We present the results of the Monte-Carlo simulation of graphene-like statistical model in terms of occupation numbers. We study the problem of the phase transition in graphene to an insulating phase. Only antiferromagnetic order parameter…
We study the $S>1/2$ antiferromagnetic Heisenberg model on the 1/5-depleted square lattice as a function of the ratio of the intra-plaquette coupling to the inter-plaquette coupling. Using stochastic series expansion quantum Monte Carlo…
Quantum phase transitions between the magnetically ordered and disordered states are studied for the two-dimensional antiferromagnetic quantum spin systems with ladder, plaquette, and mixed-spin structures. Starting with properly chosen…
Modification of interatomic distances due to high pressure leads to exotic phenomena, including metallicity, superconductivity and magnetism, observed in materials not showing such properties in normal conditions. In two-dimensional…
Quantum phase transitions from the cluster-charge interaction, which is composed of competing short- and long-range interactions, are investigated on a $\pi$-flux lattice by using the mean-field theory and determinant quantum Monte Carlo…
We study a generalized Kane-Mele-Hubbard model with third-neighbor hopping, an interacting two-dimensional model with a topological phase transition as a function of third-neighbor hopping, by means of the determinant projector Quantum…
Graphene was the first material predicted to be a time-reversal-invariant topological insulator; however, the insulating gap is immeasurably small owing to the weakness of spin-orbit interactions in graphene. A recent experiment [1]…
Using the real-space Hartree Fock approximation, the magnetic phase diagram of a five-orbital Hubbard model for the iron-based superconductors is studied varying the electronic density $n$ in the range from 5 to 7 electrons per transition…
The ground states of twisted bilayer graphene (TBG) at chiral and flat-band limit with integer fillings are known from exact solutions, while their dynamical and thermodynamical properties are revealed by unbiased quantum Monte Carlo (QMC)…
We theoretically study topological phase transitions in four generalized versions of the Kane-Mele-Hubbard model with up to $2\times 18^2$ sites. All models are free of the fermion-sign problem allowing numerically exact quantum Monte Carlo…
A smooth sphere-to-cube transition is experimentally, computationally and theoretically studied in plasmonic Au nanoparticles, including retardation effects. Localized surface plasmon-polariton resonances were described with precision,…
Fibers of bent-core liquid crystals present an internal structure of a rolled smectic layer and can be used as optical waveguides. We used a field-theoretical Monte Carlo simulation to analyze the internal configuration of such fibers as a…
The fascinating quantum many-body states in twisted bilayber graphene (TBG) at magic angle, due to the interplay of Coulomb interactions and the quantum metrics of flat bands, have been well understood both experimentally and theoretically.…
Twisted bilayer graphene is an exciting platform for exploring correlated quantum phases, extremely tunable with respect to both the single-particle bands and the interaction profile of electrons. Here, we investigate the phase diagram of…
Rhombohedral graphene systems with different number of layers feature an abundance of correlated phases and superconducting states in experimental measurements with different doping and displacement fields. Some of the superconducting…
We report on spin atomistic calculations used to model static and dynamic magnetic properties of inhomogeneous ultrathin iron films. Active magnetic layers in next-generation spintronic devices are becoming so thin that they exhibit some…
We report a spin-(1/2, 5/2) three-leg ladder realized in a radical-Mn polymer, exhibiting an antiferromagnetic transition and magnetization curves accurately described by classical mean-field theory. Although the underlying spin model…