Related papers: Cluster-size dependence in cellular dynamical mean…
With high-Tc cuprates in mind, properties of correlated dx2-y2-wave superconducting (SC) and antiferromagnetic (AF) states are studied for the Hubbard (t-t'-U) model on square lattices, using a variational Monte Carlo method. We employ…
The cluster mean-field approximations are performed, up to 13 cluster sizes, to study the critical behavior of the driven pair contact process with diffusion (DPCPD) and its precedent, the PCPD in one dimension. Critical points are…
We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Assuming that the CCD equations are solved…
The small magnitude and long-range character of non-covalent interactions pose a significant challenge for computational quantum chemical and electronic-structure methods alike. State-of-the-art coupled cluster (CC) theory and…
Correlated electrons in a binary alloy $A_{x}B_{1-x}$ are investigated within the Hubbard model and dynamical mean--field theory (DMFT). The random energies $\epsilon_{i}$ have a bimodal probability distribution and an energy separation…
We consider a doped Mott insulator in the large dimensionality limit within both the recently developed Extremely Correlated Fermi Liquid (ECFL) theory and the Dynamical Mean-Field Theory (DMFT). We show that the general structure of the…
The role of non-local Coulomb correlations in the honeycomb lattice is investigated within cluster dynamical mean field theory combined with finite-temperature exact diagonalization. The paramagnetic semi-metal to insulator transition is…
Motivated by the possibility of superconductivity in doped graphene sheets, we investigate superconducting order in the extended Hubbard model on the two-dimensional graphene lattice using the variational cluster approximation (VCA) and the…
While the traditional local-density approximation (LDA) cannot describe Mott insulators, {\it ab-initio} determination of the Hubbard $U$, for example, limits LDA-plus dynamical mean field theory (DMFT) approaches. Here, we attempt to…
Mean-field theory (MFT) is one of the main available tools for analytical calculations entailed in investigations regarding many-body systems. Recently, there have been an urge of interest in ameliorating this kind of method, mainly with…
A recently proposed configuration-interaction based impurity solver is used in combination with the single-site and four-site cluster dynamical mean field approximations to investigate the three-band copper oxide model believed to describe…
We simulated the 3-band Hubbard model using the Constrained Path Monte Carlo (CPMC) method in search for a possible superconducting ground state. The CPMC is a ground state method which is free of the exponential scaling of computing time…
We extend Mode-Coupling Theory (MCT) to inhomogeneous situations, relevant for supercooled liquid in pores, close to a surface, or in an external field. We compute the response of the dynamical structure factor to a static inhomogeneous…
We study the critical behavior of the single-site entanglement entropy S at the Mott metal-insulator transition in infinite-dimensional Hubbard model. For this model, the entanglement between a single site and rest of the lattice can be…
We provide a review of recently-develop dynamical mean-field theory (DMFT) approaches to the general problem of strongly correlated electronic systems with disorder. We first describe the standard DMFT approach, which is exact in the limit…
We report numerical simulations of two-dimensional $q$-state Potts models with emphasis on a new quantity for the computation of spatial correlation lengths. This quantity is the cluster-diameter distribution function $G_{diam}(x)$, which…
This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale…
Dynamical mean-field theory (DMFT) is one of the most widely-used methods to treat accurately electron correlation effects in ab-initio real material calculations. Many modern large-scale implementations of DMFT in electronic structure…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
We present a comprehensive density functional theory (DFT) study of Mo-doped silver clusters Ag$_n$Mo ($n=1$-14), focusing on their structural, electronic, and bonding properties. Global optimization reveals an evolution from planar and…