Related papers: Quantum Monte Carlo Impurity Solver for Cluster DM…
Two of the primary sources of error in the Cluster dynamical mean-field theory (CDMFT) technique arise from the use of finite size clusters and finite size baths, which makes the development of impurity solvers that can treat larger systems…
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…
We propose that a combination of the semiclassical approximation with Monte Carlo simulations can be an efficient and reliable impurity solver for dynamical mean field theory equations and their cluster extensions with large cluster sizes.…
Nanoscale physics and dynamical mean field theory have both generated increased interest in complex quantum impurity problems and so have focused attention on the need for flexible quantum impurity solvers. Here we demonstrate that the…
The diagramatic Monte Carlo method has so far been primarily used in connection with the weak coupling expansion. Here we show that the strong coupling expansion offers a significant advantage: it can be efficiently implemented on both the…
We present clear numerical evidence for the coexistence of metallic and insulating dynamical mean field theory(DMFT) solutions in a half-filled single-band Hubbard model with bare semicircular density of states at finite temperatures.…
We present a continuous-time Monte Carlo method for quantum impurity models, which combines a weak-coupling expansion with an auxiliary-field decomposition. The method is considerably more efficient than Hirsch-Fye and free of time…
An impurity solver for the dynamical mean field (DMFT) study of the Mott insulators is proposed, which is based on the second order perturbation of the hybridization function. After carefully benchmarking it with Quantum Monte Carlo results…
Since the first investigation of the Hubbard model in the limit of infinite dimensions by Metzner and Vollhardt, dynamical mean-field theory (DMFT) has become a very powerful tool for the investigation of lattice models of correlated…
Strongly correlated quantum impurity problems appear in a wide variety of contexts ranging from nanoscience and surface physics to material science and the theory of strongly correlated lattice models, where they appear as auxiliary systems…
We propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation (LDA) and the dynamical mean field…
We present a diagrammatic Monte Carlo method for quantum impurity problems with general interactions and general hybridization functions. Our method uses a recursive determinant scheme to sample diagrams for the scattering amplitude. Unlike…
We present an algorithm for solving the self-consistency equations of the dynamical mean-field theory (DMFT) with high precision and efficiency at low temperatures. In each DMFT iteration, the impurity problem is mapped to an auxiliary…
We describe the use of coupled-cluster theory as an impurity solver in dynamical mean-field theory (DMFT) and its cluster extensions. We present numerical results at the level of coupled-cluster theory with single and double excitations…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
The Dynamical Mean Field Theory (DMFT) is a powerful tool for calculating highly correlated systems (both bosonic and fermionic) in a state of thermodynamic equilibrium. However, in the case of non-equilibrium states, the method has…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
In the present paper, we present an efficient continuous-time quantum Monte Carlo impurity solver with high acceptance rate at low temperature for multi-orbital quantum impurity models with general interaction. In this hybridization…
Numerical methods capable of handling nonequilibrium impurity models are essential for the study of transport problems and the solution of the nonequilibrium dynamical mean field theory (DMFT) equations. In the strong correlation regime,…
Quantum impurity solvers are the computational bottleneck of quantum embedding approaches to correlated materials, such as dynamical mean-field theory (DMFT). We show that neural networks trained on synthetic, material-agnostic data learn…