Related papers: Testing the GFCCSD impurity solver on real materia…
A reformulation of site-occupation embedding theory (SOET) in terms of Green's functions is presented. Referred to as site-occupation--Green's function embedding theory (SOGET), this novel extension of density-functional theory for model…
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…
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 present a new theoretical approach, unrestricted self-energy embedding theory (USEET) that is a Green's function embedding theory used to study problems in which an open, embedded system exchanges electrons with the environment. USEET…
First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…
We review the recent progress in the theory of inhomogeneous superconductors. It was shown that Gor'kov's self-consistency equation needs a pairing constraint derived from the Anomalous Green's function. The Bogoliubov-de Gennes equations…
Quantum embedding methods, such as dynamical mean-field theory (DMFT), provide a powerful framework for investigating strongly correlated materials. A central computational bottleneck in DMFT is in solving the Anderson impurity model (AIM),…
We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the $G_0 W_0$ approximation. We then show the robustness of our methodology by applying the…
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…
We demonstrate that coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to…
A new theoretical framework for the nonequilibrium Green's function (NEGF) scheme is presented to account for the discrete nature of impurities doped in semiconductor nanostructures. The short-range part of impurity potential is included as…
We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…
A single impurity problem is investigated for multiband s-wave superconductors with different sign order parameters (+-s-wave superconductors) suggested in Fe-pnictide superconductors. Not only intraband but also interband scattering is…
Embedding calculations that find approximate solutions to the Schr\"{o}dinger equation for large molecules and realistic solids are performed commonly in a three step procedure involving (i) construction of a model system with effective…
We apply the recently developed extremely correlated Fermi liquid theory to the Anderson impurity model, in the extreme correlation limit. We develop an expansion in a parameter \lambda, related to n_d, the average occupation of the…
In this paper a fast impurity solver is proposed for dynamical mean field theory (DMFT) based on a decoupling of the equations of motion for the impurity Greens function. The resulting integral equations are solved efficiently with a method…
We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic problem - 1D crystalline hydrogen - that displays many of…
We theoretically consider the effects of having unintentional charged impurities in laterally coupled two-dimensional double (GaAs) quantum dot systems, where each dot contains one or two electrons and a single charged impurity in the…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
The exact Green function is constructed for a quantum system, with known Green function, which is decorated by two delta function impurities.It is shown that when two such impurities coincide they behave as a single singular potential with…