Related papers: Cluster-size dependence in cellular dynamical mean…
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…
The variational cluster approach (VCA) is applied to the one-dimensional Hubbard model at zero temperature using clusters (chains) of up to ten sites with full diagonalization and the Lanczos method as cluster solver. Within the framework…
We compare the accuracy of two cluster extensions of Dynamical Mean-Field Theory in describing d-wave superconductors, using as a reference model a saddle-point t-J model which can be solved exactly in the thermodynamic limit and at the…
Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction…
The dynamical mean field theory (DMFT), which is successful in the study of strongly correlated fermions, was recently extended to boson systems [Phys. Rev. B {\textbf 77}, 235106 (2008)]. In this paper, we employ the bosonic DMFT to study…
We present the algorithmic details of the dynamical cluster approximation (DCA), with a quantum Monte Carlo (QMC) method used to solve the effective cluster problem. The DCA is a fully-causal approach which systematically restores non-local…
We present a new method, based on the combination of analytical and numerical techniques within the framework of the dynamical mean-field theory (DMFT). Building upon numerically exact results obtained in an improved quantum Monte Carlo…
The Drude weight of the Hubbard model on the two-dimensional square lattice is studied by the exact diagonalizations applied to clusters up to 20 sites. We carefully examine finite-size effects by consideration of the appropriate shapes of…
The Dynamical Cluster Approximation with Betts clusters is used to calculate the antiferromagnetic phase diagram of the 3D Hubbard model at half filling. Betts clusters are a set of periodic clusters which best reflect the properties of the…
Using dynamic cluster quantum Monte Carlo simulations, we study the superconducting behavior of a 1/8 doped two-dimensional Hubbard model with imposed uni-directional stripe-like charge density wave modulation. We find a significant…
We study the Hubbard model at half band-filling on a Bethe lattice with infinite coordination number in the paramagnetic insulating phase at zero temperature. We use the dynamical mean-field theory (DMFT) mapping to a single-impurity…
By means of cellular dynamical mean-field theory (CDMFT) we study how short-range correlations drive the breakdown of the self-consistent perturbation theory in two-dimensional systems and the most relevant physical consequences associated…
Dynamical mean-field theory (DMFT) is a cornerstone technique for studying strongly correlated electronic systems. However, each DMFT step is computationally demanding, and many iterations can be required to achieve convergence. Here, we…
Dynamical quantum-cluster approaches, such as different cluster extensions of the dynamical mean-field theory (cluster DMFT) or the variational cluster approximation (VCA), combined with efficient cluster solvers, such as the quantum…
We present a detailed study of the energetics of water clusters (H$_2$O)$_n$ with $n \le 6$, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) with well converged coupled-cluster benchmarks. We use the…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
We present time-dependent density functional theory (TDDFT) calculations for single and dimerized Coumarin-343 molecules in order to investigate the quantum mechanical effects of chromophore aggregation in extended systems designed to…
Recent years have seen the development of two types of non-local extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range…
Experiments on layered materials call for a study of the influence of short-range spin correlations on the Mott transition. To this end, we solve the cluster dynamical mean-field equations for the Hubbard model on a plaquette with…
The dynamical cluster approximation (DCA) is a systematic extension beyond the single site approximation in dynamical mean field theory (DMFT), to include spatially non-local correlations in quantum many-body simulations of strongly…