Related papers: Testing the GFCCSD impurity solver on real materia…
We present a general framework how to investigate stability of solutions within a single self-consistent renormalization scheme being a parquet-type extension of the Baym-Kadanoff construction of conserving approximations. To obtain a…
Nanoscale physics and dynamical mean field theory have both generated increased interest in complex quantum impurity problems and so have focused attention on the need for flexible quantum impurity solvers. Here we demonstrate that the…
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is…
We investigate the ground-state properties of the Anderson single impurity model (finite Coulomb impurity repulsion) with the Coupled Cluster Method. We consider different CCM reference states and approximation schemes and make comparison…
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 consider an "impurity" with a spin degree of freedom coupled to a finite reservoir of non-interacting electrons, a system which may be realized by either a true impurity in a metallic nano-particle or a small quantum dot coupled to a…
We present an algorithm for solving the self-consistency equations of the dynamical mean-field theory (DMFT) with high precision and efficiency at low temperatures. In each DMFT iteration, the impurity problem is mapped to an auxiliary…
Quantum embedding theories provide a feasible route for obtaining quantitative descriptions of correlated materials. However, a critical challenge is solving an effective impurity model of correlated orbitals embedded in an electron bath.…
In materials with strong local Coulomb interactions, simple defects such as atomic substitutions strongly affect both macroscopic and local properties of the system. A nonmagnetic impurity, for instance, is seen to induce magnetism nearby.…
The vertex function ($\Gamma$) within the Green's function formalism encapsulates information about all higher-order electron-electron interaction beyond those mediated by density fluctuations. Herein, we present an efficient approach that…
The charged and magnetic states of isolated impurities dissolved in amorphous metallic alloy are investigated. The Hamiltonian of the system under study is the generalization of Anderson impurity model. Namely, the processes of elastic and…
We propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation (LDA) and the dynamical mean field…
Currently, density-based clustering algorithms are widely applied because they can detect clusters with arbitrary shapes. However, they perform poorly in measuring global density, determining reasonable cluster centers or structures,…
In this paper we analyze new approximations of the Green's function coupled cluster (GFCC) method where locations of poles are improved by extending the excitation level of inner auxiliary operators. These new GFCC approximations can be…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
Magnetic impurities coupled antiferromagnetically to a one-dimensional Heisenberg model are studied by numerical diagonalization of chains of finite clusters. By calculating the binding energy and the correlation function, it is shown that…
Ab initio calculations for the giant magnetoresistance (GMR) in Co/Cu, Fe/Cr, and Fe/Au multilayers are presented. The electronic structure of the multilayers and the scattering potentials of point defects therein are calculated…
We present a quantum-field-theoretical framework based on path integrals and Feynman diagrams for the investigation of the quantum-optical properties of one-dimensional waveguiding structures with embedded quantum impurities. In particular,…
We disentangle all the individual degrees of freedom in the quantum impurity problem to deconstruct the Kondo singlet, both in real and energy space, by studying the contribution of each individual free electron eigenstate. This is a…
Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…