A cellular dynamical mean field theory approach to Mottness

We apply a recently introduced hybridization-flow functional renormalization group scheme for Anderson-like impurity models as an impurity solver in a dynamical mean-field theory (DMFT) approach to lattice Hubbard models. We present how this scheme is capable of reproducing metallic and insulating solutions of the lattice model. Our setup also offers a numerically rather inexpensive method to calculate two-particle correlation functions. For the paramagnetic Hubbard-model on the Bethe lattice in infinite dimensions we calculate the local two-particle-vertex for the metallic and the insulating phase. Then we go to a two-site cluster-DMFT-scheme for the two-dimensional Hubbard-model that includes short-range antiferromagnetic fluctuations and obtain the local and non-local two-particle-vertex-functions. We discuss the rich frequency structures of these vertices and compare with the vertex in the single-site solution.

Metal-insulator transition in correlated systems: A new numerical approach

We analyze cellular dynamical mean-field theory (CDMFT) and the dynamical cluster approximation (DCA). We derive exact sum-rules for the hybridization functions and give examples for DMFT, CDMFT, and DCA. For impurity solvers based on a Hamiltonian, these sum-rules can be used to monitor convergence of the bath-parametrization. We further discuss how the symmetry of the cluster naturally leads to a decomposition of the bath Green matrix into irreducible components, which can be parametrized independently, and give an explicit recipe for finding the optimal bath-parametrization. As a benchmark we revisit the one-dimensional Hubbard model. We carefully analyze the evolution of the density as a function of chemical potential and find that, close to the Mott transition, convergence with cluster size is unexpectedly slow. In two dimensions we find, that we need so many bath-sites to obtain a reliable parametrization that Lanczos calculations are hardly feasible with current computers. For such large baths our symmetry-adapted approach should prove crucial for finding a reliable bath-parametrization.

We develop, clarify, and test various aspects of cluster dynamical mean field methods using a soluble toy model as a benchmark. We find that the cellular dynamical mean field theory (CDMFT) converges very rapidly and compare its convergence properties with those of the dynamical cluster approximation. We propose and test improved estimators for the lattice self-energy within CDMFT.

The metal–insulator transition in the paramagnetic Hubbard Model

An intricate interplay between superconductivity, pseudogap, and Mott transition, either bandwidth driven or doping driven, occurs in materials. Layered organic conductors and cuprates offer two prime examples. We provide a unified perspective of this interplay in the two-dimensional Hubbard model within cellular dynamical mean-field theory on a 2×2 plaquette and using the continuous-time quantum Monte Carlo method as impurity solver. Both at half filling and at finite doping, the metallic normal state close to the Mott insulator is unstable to d-wave superconductivity. Superconductivity can destroy the first-order transition that separates the pseudogap phase from the overdoped metal, yet that normal state transition leaves its marks on the dynamic properties of the superconducting phase. For example, as a function of doping one finds a rapid change in the particle-hole asymmetry of the superconducting density of states. In the doped Mott insulator, the dynamical mean-field superconducting transition temperature T(c)(d) does not scale with the order parameter when there is a normal-state pseudogap. T(c)(d) corresponds to the local pair formation temperature observed in tunneling experiments and is distinct from the pseudogap temperature.

Pyqcm is a Python/C++ library that implements a few quantum cluster methods with an exact diagonalization impurity solver. Quantum cluster methods are used in the study of strongly correlated electrons to provide an approximate solution to Hubbard-like models. The methods covered by this library are Cluster Perturbation Theory (CPT), the Variational Cluster Approach (VCA) and Cellular (or Cluster) Dynamical Mean Field Theory (CDMFT). The impurity solver (the technique used to compute the cluster’s interacting Green function) is exact diagonalization from sparse matrices, using the Lanczos algorithm and variants thereof. The core library is written in C++ for performance, but the interface is in Python, for ease of use and inter-operability with the numerical Python ecosystem. The library is distributed under the GPL license.

Pyqcm is a Python/C++ library that implements a few quantum cluster methods with an exact diagonalization impurity solver. Quantum cluster methods are used in the study of strongly correlated electrons to provide an approximate solution to Hubbard-like models. The methods covered by this library are Cluster Perturbation Theory (CPT), the Variational Cluster Approach (VCA) and Cellular (or Cluster) Dynamical Mean Field Theory (CDMFT). The impurity solver (the technique used to compute the cluster’s interacting Green function) is exact diagonalization from sparse matrices, using the Lanczos algorithm and variants thereof. The core library is written in C++ for performance, but the interface is in Python, for ease of use and inter-operability with the numerical Python ecosystem. The library is distributed under the GPL license.

Antiferromagnetism and $d$-wave superconductivity are the most important competing ground-state phases of cuprate superconductors. Using cellular dynamical mean-field theory (CDMFT) for the Hubbard model, we revisit the question of the coexistence and competition of these phases in the one-band Hubbard model with realistic band parameters and interaction strengths. With an exact diagonalization solver, we improve on previous works with a more complete bath parametrization which is carefully chosen to grant the maximal possible freedom to the hybridization function for a given number of bath orbitals. Compared with previous incomplete parametrizations, this general bath parametrization shows that the range of microscopic coexistence of superconductivity and antiferromagnetism is reduced for band parameters for NCCO, and confined to electron-doping with parameters relevant for YBCO.

This is a short review of the theoretical work on the two-dimensional Hubbard model performed in Sherbrooke in the last few years. It is written on the occasion of the twentieth anniversary of the discovery of high-temperature superconductivity. We discuss several approaches, how they were benchmarked and how they agree sufficiently with each other that we can trust that the results are accurate solutions of the Hubbard model. Then comparisons are made with experiment. We show that the Hubbard model does exhibit d-wave superconductivity and antiferromagnetism essentially where they are observed for both hole- and electron-doped cuprates. We also show that the pseudogap phenomenon comes out of these calculations. In the case of electron-doped high temperature superconductors, comparisons with angle-resolved photoemission experiments are nearly quantitative. The value of the pseudogap temperature observed for these compounds in recent photoemission experiments had been predicted by theory before it was observed experimentally. Additional experimental confirmation would be useful. The theoretical methods that are surveyed include mostly the two-particle self-consistent approach, variational cluster perturbation theory (or variational cluster approximation), and cellular dynamical mean-field theory.

formula omitted]QIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit

A review of the present state of investigations of the pseudospin-electron model (PEM), which is used in the theory of strongly correlated electron systems, is given. The model is used to describe the systems with the locally anharmonic elements of structure represented in the model by pseudospins. The consideration is based on the dynamical mean field theory approach and the generalized random phase approximation. Electron spectrum and thermodynamics of the model are investigated; the cases of the simplified model, the model with strong interaction and the two-sublattice model are studied more in detail. The phase transitions into other uniform or modulated states as well as superconducting phases are described; the criteria of their realization are established. Based on this, the description of structural and dielectric (ferroelectric type) instabilities, phase separation and bistability phenomena is given. A comparison is made with the thermodynamics of the Falicov-Kimball model (which can be considered as a particular case of PEM). The possibility of applying the PEM to the analysis of thermodynamics of the real HTSC systems is discussed. Attention is paid to the unsolved problems in the study of PEM.

An acceleration of continuous time quantum Monte Carlo (CTQMC) methods is a potentially interesting branch of work as they are matchless as impurity solvers of a density functional theory in combination with a dynamical mean field theory approach for the description of electronic structures of strongly correlated materials. The inversion of the $k \times k$ matrix given by the diagram expansion order $k$ in the CTQMC update and the multiplication of the $k \times k$ matrix and the non-interacting Green's function to measure the impurity Green's function are computationally time-consuming. Here, we propose the CTQMC method in combination with a machine learning technique, which would eliminate the need for multiplication of the matrix with the non-interacting Green's function. This method predicts the accurate impurity Green's function and double occupancy at low temperature, and also considers the physical properties of high Matsubara frequency in a much shorter computational time than the conventional CTQMC method.

Hybrid theory of the dynamical mean field and the spin fluctuations in strongly correlated electron systems

We report a study of metal-insulator transition of a strongly correlated two-band Hubbard model using a dynamical mean-field theory approach. We find that the Mott transition appears at half filling even at $T=0$ in contrast to the one-band Hubbard model. The transition is characterized by the development of a ``Kondo-like'' peak near Fermi level. We also find a signature of the coexistence of metallic and antiferromagnetic phases from the study of the single-particle Green's function and the magnetic long-range order due to the superexchange coupling between the correlated electrons. We then suggest the relevance of our results to the metal-insulator transition and the recent angle-resolved photoemission measurements of ${\mathrm{NiS}}_{2\ensuremath{-}x}{\mathrm{Se}}_{x}.$ We also study the effect of carrier doping and the comparison of our findings with the experimental results suggests the possible importance of departures from stoichiometry associated with the Se substitution. The relevance of our results to high-temperature superconductivity is also discussed.