Related papers: Nonequilibrium Anderson model made simple with den…
A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The…
The DFT calculations were performed of densities of states of semiconductor GaAs and magnetic semiconductor Ga0.9375Mn0.0625As. It is obtained that a part of Mn3d- states is hybridized with valence band at Fermi level. The exchange…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
The two-channel Anderson impurity model serves as a prototype for describing heavy-fermion materials with a possible mixed-valent regime with both quadrupolar and magnetic character. We report on the low-energy physics of the model, using a…
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…
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…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
We have derived a variational principle that defines the nonequilibrium steady-state transport across a correlated impurity mimicking, e.g., a quantum dot coupled to biased leads. This variational principle has been specialized to a…
We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…
Ground-state properties of the non-interacting symmetric single-impurity Anderson model (SIAM) are derived from the corresponding eigenenergy equation. Explicit formulae are given for the ground-state energy, the hybridization, and the…
We study steady state transport through a double quantum dot array using the equation-of-motion approach to the nonequilibrium Green functions formalism. This popular technique relies on uncontrolled approximations to obtain a closure for a…
Resonant tunnelling through an Anderson impurity is investigated by employing a new perturbation scheme at nonequilibrium. This new approach gives the correct weak and strong coupling limit in $U$ by introducing adjustable parameters in the…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
The mapping of steady-state nonequilibrium dynamical mean-field theory from the lattice to the impurity is described in detail. Our focus is on the case with current flow under a constant dc electric field of arbitrary magnitude. In…
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 study the interplay between strong correlations and Markovian dephasing, resulting from monitoring the charge or spin degrees of freedom of a quantum dot described by a dissipative Anderson impurity model. Using the Auxiliary master…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
We extend the general formalism discussed in the previous paper [A. B. Culver and N. Andrei, Phys. Rev. B 103, 195106 (2021)] to two models with charge fluctuations: the interacting resonant level model and the Anderson impurity model. In…