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Quantum criticality in systems of local moments interacting with itinerant electrons has become an important and diverse field of research. Here we review recent results which concern (a) quantum phase transitions in single-impurity Kondo…

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…

We extend an approximation earlier developed by us for the single-impurity Anderson model to a full-size impurity solver for models of interacting electrons with multiple orbitals. The approximation is based on parquet equations simplified…

Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140 (2014)) have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work,…

We review two analytical approaches in Dynamical Mean-Field Theory (DMFT) based on a perturbation theory expansion over the electron hopping to and from the self consistent environment. In the first approach the effective single impurity…

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…

Complex dielectric media often appear opaque because light traveling through them is scattered multiple times. Although the light scattering is a random process, different paths through the medium can be correlated encoding information…

We propose a minimal effective impurity model that captures the phenomenology of the Mott-Hubbard metal-insulator transition (MIT) of the half-filled Hubbard model on the Bethe lattice in infinite dimensions as observed by dynamical mean…

The Kondo resonance is the spectral manifestation of the Kondo properties of the impurity Anderson model, and also plays a central role in the dynamical mean-field theory (DMFT) for correlated electron lattice systems. This article presents…

We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…

We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand…

LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

Using an extended Anderson/Kondo impurity model to describe the magnetic moments around an impurity doped in high-$T_{\text{c}}$ d-wave cuprates and in the framework of the slave-boson meanfield approach, we study numerically the impurity…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…

We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…

We illustrate the renormalized perturbation expansion method by applying it to a single impurity Anderson model. Previously, we have shown that this approach gives the {\it exact} leading order results for the specific heat, spin and charge…

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…

We consider the Hubbard model with a magnetic Anderson impurity coupled to a lattice site. In the case of infinite dimensions, one-particle correlations of the impurity electron are described by the effective Hamiltonian of the two-impurity…