Related papers: Bath optimization in the Cellular Dynamical Mean F…
Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
We demonstrate an algebraic construction of frequency-dependent bath orbitals which can be used in a robust and rigorously self-consistent DMFT-like embedding method, here called $\omega-$DMFT, suitable for use with Hamiltonian-based…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
We investigate the Mott transition using a cluster extension of dynamical mean field theory (DMFT). In the absence of frustration we find no evidence for a finite temperature Mott transition. Instead, in a frustrated model, we observe…
We discuss a generalization of the dynamical mean field theory (DMFT) for strongly correlated systems close to a Mott transition based on a systematic approximation of the fully irreducible four-point vertex. It is an atomic-limit…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
We here present how a self-consistent solution of the dynamical mean field theory equations can be obtained using exact diagonalization of an Anderson impurity model with accuracies comparable to those found using renormalization group or…
The quantum dynamics of a low-dimensional system in contact with a large but finite harmonic bath is theoretically investigated by coarse-graining the bath into a reduced set of effective energy states. In this model, the couplings between…
A technique allowing for a perturbative treatment of nonlocal corrections to the single-site dynamical mean-field theory (DMFT) in finite dimensions is developed. It is based on the observation that in the case of strong electron…
Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
We study the single-band Hubbard model under the action of an external magnetic field using the cumulant Green's functions method (CGFM). The starting point of the method is to diagonalize a cluster containing N correlated sites (seed) and…
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…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
We implement an efficient numerical method to calculate response functions of complex impurities based on the Density Matrix Renormalization Group (DMRG) and use it as the impurity-solver of the Dynamical Mean Field Theory (DMFT). This…
These lecture notes provide an introduction to quantum cluster methods for strongly correlated systems. Cluster Perturbation Theory (CPT), the Variational Cluster Approximation (VCA) and Cellular Dynamical Mean Field Theory (CDMFT) are…
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…