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We calculate the width $2\Delta_{\text{CT}}$ and intensity of the charge-transfer peak (the one lying at the on-site energy $E_d$) in the impurity spectral density of states as a function of $E_d$ in the SU($N$) impurity Anderson model…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…
The single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the…
We discuss the dynamics of magnetic moments in d-wave superconductors, in particular we focus on moments induced by doping non-magnetic impurities into cuprates. The interaction of such moments with the Bogoliubov quasiparticles of the…
The paper deals with the U based compound UPt$_2$Si$_2$ (UPS). The material was first treated as a localized 5f-electron system. Later, an opposite opinion of a predominantly itinerant nature of the system was put forward. The most recent…
The multipolar Kondo problem, wherein the quantum impurity carries higher-rank multipolar moments, has seen recent theoretical and experimental interest due to proposals of novel non-Fermi liquid states and the availability of a variety of…
The competition between Kondo screening and indirect magnetic exchange is studied for a system with geometrical frustration using dynamical mean-field theory (DMFT). We systematically scan the weak- to strong-coupling regime of the periodic…
Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…
Materials with strong electronic correlations may exhibit a superconducting (SC) phase when tuning some parameters, but they almost always also have multiple other phases, typically insulating ones, that are in close competition with SC. It…
We study the competition of Coulomb interaction and hybridization effects in the five-orbital Anderson impurity model by means of continuous time quantum Monte Carlo, exact diagonalization, and Hartree Fock calculations. The dependence of…
We examine the quality of the local self-energy approximation, applied here to models of multiple quantum impurities coupled to an electronic bath. The local self-energy is obtained by solving a single-impurity Anderson model in an…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
We present a numerical method for the study of correlated quantum impurity problems out of equilibrium, which is particularly suited to address steady state properties within Dynamical Mean Field Theory. The approach, recently introduced in…
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 present work is concerned with the issue of spurious coupling effects that are pervasive in fully coupled magneto-mechanical finite element simulations involving very soft non-magnetic or air-like media. We first address the…
UCd$_{11}$ is an antiferromagnetic uranium intermetallic compound ($T_{\rm N}$ = 5.3K) with enhanced electron mass and uranium-uranium spacings nearly twice the Hill limit, suggesting a weakly hybridized 5$f$ electronic character. Various…
Dynamical mean-field theory (DMFT) maps the local Green's function of the Hubbard model to that of the Anderson impurity model and thus gives an approximate solution of the Hubbard model from the solution of simpler quantum impurity model.…
We present a deterministic algorithm for the efficient evaluation of imaginary time diagrams based on the recently introduced discrete Lehmann representation (DLR) of imaginary time Green's functions. In addition to the efficient…