相关论文: Mott transition in one dimension: Benchmarking dyn…

We study analytically the Mott transition of the N-orbital Hubbard model using dynamical mean-field theory and a low-energy projection onto an effective Kondo model. It is demonstrated that the critical interaction at which the insulator…

A new numerical algorithm for interacting fermion systems to treat the grand-canonical ensemble is proposed and examined by extending the path-integral renormalization group method. To treat the grand-canonical ensemble, the particle-hole…

We study the three-band Hubbard model for the copper oxide plane of the high-temperature superconducting cuprates using determinant quantum Monte Carlo and the dynamical cluster approximation (DCA) and provide a comprehensive view of the…

Vibrational heat-bath configuration interaction (VHCI) -- a selected configuration interaction technique for vibrational structure theory -- has recently been developed in two independent works [J. Chem. Phys. 154, 074104 (2021); Mol. Phys.…

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…

A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field…

The description of interactions in strongly-correlated topological phases of matter remains a challenge. Here, we develop a stochastic functional approach for interacting topological insulators including both charge and spin channels. We…

Motivated by recent experimental progress on various cluster Mott insulators, we study an extended Hubbard model on a breathing Kagom\'{e} lattice with a single electron orbital and $1/6$ electron filling. Two distinct types of cluster…

In a recent Letter, Hassan and S\'en\'echal [1] discussed the existence of a spin-liquid phase of the half-filled Hubbard model on the honeycomb lattice. Using schemes, such as the variational cluster approximation (VCA) and the cluster…

We present an algorithm for the computation of unbiased Green functions and self-energies for quantum lattice models, free from systematic errors and valid in the thermodynamic limit. The method combines direct lattice simulations using the…

The dynamical mean-field theory (DMFT) is employed to study the Mott transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice and…

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…

A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction…

When electron-electron correlations are important, it is often necessary to use exact numerical methods, such as Lanczos diagonalization, to study the full many-body Hamiltonian. Unfortunately, such exact diagonalization methods are…

Using variational density matrix optimization with two- and three-index conditions we study the one-dimensional Hubbard model with periodic boundary conditions at various filling factors. Special attention is directed to the full…

Magnetic and electronic properties of the Hubbard model on the Bethe and fcc lattices in infinite dimensions have been investigated numerically on the basis of the dynamical coherent potential approximation (CPA) theory combined with the…

To understand the mechanism of Mott transitions in case of no magnetic influence, superfluid-insulator (Mott) transitions in the S=0 Bose Hubbard model at unit filling are studied on the square and triangular lattices, using a variational…

We investigate the half-filled Hubbard model with spatially alternating interactions by means of the two-site dynamical mean-field theory. It is found that a single Mott transition occurs when two kinds of interactions are increased. This…

We present a cluster dynamical mean-field treatment of the Hubbard model on a square lattice to study the evolution of magnetism and quasiparticle properties as the electron filling and interaction strength are varied. Our approach for…

The four-site DCA method of including intersite correlations in the dynamical mean field theory is used to investigate the metal-insulator transition in the Hubbard model. At half filling a gap-opening transition is found to occur as the…