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We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a…
Perturbative schemes utilizing a spectral moment expansion are well known and extensively used for investigating the physics of model Hamiltonians and real material systems. The advantages they offer, in terms of being computationally…
The accurate determination of the electronic structure of strongly correlated materials using first principle methods is of paramount importance in condensed matter physics, computational chemistry, and material science. However, due to the…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
We present the mixed-configuration approximation (MCA) based on the auxiliary master equation approach impurity solver to study multiorbital correlated systems under equilibrium and nonequilibrium conditions within dynamical mean-field…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…
LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive…
We present a mapping of correlated multi-impurity Anderson models to a cluster model coupled to a number of effective conduction bands capturing its essential low-energy physics. The major ingredient is the complex single-particle self…
An Anderson impurity in a Hubbard model on chains with finite length is studied using the density-matrix renormalization group (DMRG) technique. In the first place, we analyzed how the reduction of electron density from half-filling to…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
We propose a mixed-configuration approximation based on single-band impurity solvers to efficiently study nonequilibrium multi-orbital systems at moderate computational cost. In this work, we merge the approach with the so-called auxiliary…
The role of electronic correlations in Condensed Matter is at the heart of various important systems, like magnetic materials, superconductors, topological materials, optical lattices, etc. Electronic correlations are those which change the…