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The nonvolatile magnetoresistive random access memory (MRAM) is believed to facilitate emerging applications, such as in memory computing, neuromorphic computing and stochastic computing. Two dimensional (2D) materials and their van der…
We present a new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…
Strong correlation effects, which are often associated to the approach to a Mott insulating state, in some cases may be observed even far from half-filling. This typically happens whenever the inter-site Coulomb repulsion induces a tendency…
By applying dynamical mean-field theory in combination with exact diagonalization at zero temperature to a half-filled Hubbard model with two orbitals having distinct noninteracting densities of states, we show that an orbital selective…
Exact ground states, charge densities and excitation energies are found using valence bond methods for N-site modified Hubbard models with uniform spacing. At the neutral-ionic transition (NIT), the ground state has a symmetry crossover in…
We investigate the Mott transitions in two-orbital Hubbard systems. Applying the dynamical mean field theory and the self-energy functional approach, we discuss the stability of itinerant quasi-particle states in each band. It is shown that…
We study the conductivity, density of states, and magnetic correlations of a two dimensional, two band fermion Hubbard model using determinant Quantum Monte Carlo (DQMC) simulations. We show that an orbitally selective Mott transition…
Engineering effective electronic parameters is a major focus in condensed matter physics. Their dynamical modulation opens the possibility of creating and controlling physical properties in systems driven out of equilibrium. In this work,…
We study the strong correlation effects in the vicinity of the Mott metal-insulator transition using coupled clean or disordered Hubbard chains with a infinitely large coordinate number $D_{\perp}\to\infty$ in the direction perpendicular to…
The Hubbard model at temperatures above the N\'{e}el transition, despite being a paramagnet, can exhibit rich physics due to the interplay of Fermi surface, on-site interaction $U$ and thermal fluctuations. Nevertheless, the understanding…
The ionic Hubbard model is a paradigmatic setup for studying the competition between band and Mott insulating behavior. Within the variationally exact in infinite dimensions Gutzwiller approximation, we derive a compact analytic expression…
We investigate the Mott transition in a two-band Hubbard-Kanamori model using Dynamical Mean-Field Theory (DMFT) with the Density Matrix Renormalization Group (DMRG) and the Numerical Renormalization Group (NRG) as impurity solvers. Our…
Two-dimensional materials have been discovered to exhibit non-volatile resistive switching (NVRS) phenomenon. In our work, we reported the universal NVRS behavior in a dozen metal dichalcogenides, featuring low switching voltage, large…
We present the first-ever multi-scale dynamical simulation of the temperature-controlled Mott metal-insulator transition in the Hubbard model. By integrating advanced electronic structure method and an efficient Gutzwiller/slave-boson…
Most Mott systems display a low-temperature phase coexistence region around the metal-insulator transition. The domain walls separating the respective phases have very recently been observed both in simulations and in experiments,…
We study electric transport near the Mott metal-insulator transition in a triangular-lattice Hubbard model at half filling. We calculate optical conductivity $\sigma(\omega)$ based on a cellular dynamical mean field theory including vertex…
In the absence of a confining potential, the boson Hubbard model in its ground state is known to exhibit a superfluid to Mott insulator quantum phase transition at commensurate fillings and strong on-site repulsion. In this paper, we use…
Mott physics is at the root of a plethora of many-body quantum phenomena in quantum materials. Recently, the stacked or twisted structures of van der Waals (vdW) materials have emerged as a unique platform for realizing exotic correlated…
We report a systematic study of the transition from a band insulator (BI) to a Mott insulator (MI) in a one-dimensional Hubbard model at half-filling with an on-site Coulomb interaction U and an alternating periodic site potential V. We…
By comparing the responses to an in-plane magnetic field near the metal-insulator transition (MIT), we find that the observed MIT in Si MOSFETs can be described by the non-perturbative Mott-Hubbard scenario. Interrelations between…