相关论文: Atomistic simulation of Mott transition in fluid m…
The correlation-driven Mott transition is commonly characterized by a drop in resistivity across the insulator-metal phase boundary; yet, the complex permittivity provides a deeper insight into the microscopic nature. We investigate the…
We consider a minimal model to investigate the metal-insulator transition in VO$_2$. We adopt a Hubbard model with two orbital per unit cell, which captures the competition between Mott and singlet-dimer localization. We solve the model…
Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…
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…
Determining the ground state of multi-orbital Hubbard models is critical for understanding strongly correlated electron materials, yet existing methods struggle to simultaneously reach zero temperature and infinite system size. The…
We implement a multi-orbital cluster dynamical mean-field theory (DMFT), by improving a sample-update algorithm in the continuous-time quantum Monte Carlo method based on the interaction expansion. The proposed sampling scheme for the…
The single-particle dynamics close to a metal-to-insulator transition induced by strong repulsive interaction between the electrons is investigated. The system is described by a half-filled Hubbard model which is treated by dynamic…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
We study the one-band Hubbard model on the honeycomb lattice using a combination of quantum Monte Carlo (QMC) simulations and static as well as dynamical mean-field theory (DMFT). This model is known to show a quantum phase transition…
The recently proposed center-focused post-processing procedure [Phys. Rev. Research 2, 033476 (2020)] of cellular dynamical mean-field theory suggests that central sites of large impurity clusters are closer to the exact solution of the…
It has been proposed that an extended version of the Hubbard model which potentially hosts rich correlated physics may be well simulated by the transition metal dichalcogenide (TMD) moir\'{e} heterostructures. Motivated by recent reports of…
We provide experimental and theoretical evidence for a novel type of pressure-induced insulator-metal transition characterized by site-selective delocalization of the electrons. M\"ossbauer spectroscopy, X-ray diffraction and electrical…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
In recent years, a number of dynamical density functional theories (DDFTs) have been developed for describing the dynamics of the one-body density of both colloidal and atomic fluids. In the colloidal case, the particles are assumed to have…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
Using the dynamical mean-field theory (DMFT) we study the paramagnetic phase of the Hubbard model with the density of states (DOS) corresponding to the three-dimensional cubic lattice and the two-dimensional square lattice, as well as a DOS…
Dynamics of magnetic moments near the Mott metal-insulator transition is investigated by a combined slave-rotor and Dynamical Mean-Field Theory solution of the Hubbard model with additional fully-frustrated random Heisenberg couplings. In…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
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…
The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…