相关论文: The AiiDA-KKR plugin and its application to high-t…

Shattered pellet injection (SPI) as primary mitigation method for major disruptions in ITER has a large parameter space available for optimization including the total amount of injected material, the size of the individual pellet fragments,…

We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations. The technique uses the…

We apply the Green's function coupled cluster singles and doubles (GFCCSD) impurity solver to realistic impurity problems arising for strongly correlated solids within the self-energy embedding theory (SEET) framework. We describe the…

The fidelities of the Kondo and the Friedel-Anderson (FA) impurities are calculated numerically. The ground states of both systems are calculated with the FAIR (Friedel artificially inserted resonance) theory. The ground state in the…

Ion implantation is a non-equilibrium doping technique which introduces impurity atoms into a solid regardless of thermodynamic considerations. The formation of metastable alloys above the solubility limit, minimized contribution of lateral…

Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmonic reference and require three successive corrections to…

Within the recently introduced auxiliary master equation approach it is possible to address steady state properties of strongly correlated impurity models, small molecules or clusters efficiently and with high accuracy. It is particularly…

Intrusion detection systems (IDS) for the Internet of Things (IoT) systems can use AI-based models to ensure secure communications. IoT systems tend to have many connected devices producing massive amounts of data with high dimensionality,…

Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient,…

We consider the Hubbard model with a magnetic Anderson impurity coupled to a lattice site. In the case of infinite dimensions, one-particle correlations of the impurity electron are described by the effective Hamiltonian of the two-impurity…

We report a deep generative model for regression tasks in materials informatics. The model is introduced as a component of a data imputer, and predicts more than 20 diverse experimental properties of organic molecules. The imputer is…

The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning…

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…

Quantum spin impurities coupled to superconductors are under intense investigation for their relevance to fundamental research as well as the prospects to engineer novel quantum phases of matter. Here we develop a large-$N$ mean-field…

We study the formation of subgap impurity states in strongly correlated Mott insulators. We use a composite operator method that gives us access to both the bulk Green's function, as well as to the real-space Green's function in the…

The multichannel Kondo model supports effective anyons on the partially screened impurity, as suggested by its fractional impurity entropy. It was recently demonstrated for the multi-impurity chiral Kondo model, that scattering of an…

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…

An emergent numerical approach to solve quantum impurity problems is to encode the impurity path integral as a matrix product state. For time-dependent problems, the cost of this approach generally scales with the evolution time. Here we…

It is well established that a correlated quantum impurity embedded in a metallic host can form the many-body Kondo state with itinerant electrons due to the effective antiferromagnetic coupling. Such effect is manifested spectroscopically…

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…