相关论文: The AiiDA-KKR plugin and its application to high-t…
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…
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.…
We theoretically address the impact of a random distribution of non-magnetic impurities on the surface states formed at the interface between a trivial and a topological insulator. The interaction of electrons with the impurities is…
Integrable Kondo impurities in two cases of the one-dimensional q-deformed $t-J$ models are studied by means of the boundary ${\bf Z}_2$-graded quantum inverse scattering method. The boundary $K$ matrices depending on the local magnetic…
It is shown that the Brillouin zone integral for the interstitial KKR-Green function can be evaluated accurately by taking proper care of the free-electron singularities in the integrand. The proposed method combines two recently developed…
We study the properties of spin-less non-interacting fermions trapped in a confining potential in one dimension but in the presence of one or more impurities which are modelled by delta function potentials. We use a method based on the…
Missing values are a major challenge in most data science projects working on real data. To avoid losing valuable information, imputation methods are used to fill in missing values with estimates, allowing the preservation of samples or…
An acceleration of continuous time quantum Monte Carlo (CTQMC) methods is a potentially interesting branch of work as they are matchless as impurity solvers of a density functional theory in combination with a dynamical mean field theory…
We introduce a software package called HIFIR for preconditioning sparse, unsymmetric, ill-conditioned, and potentially singular systems. HIFIR computes a hybrid incomplete factorization, which combines multilevel incomplete LU factorization…
The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but…
Integrable Kondo impurities in the one-dimensional supersymmetric U model of strongly correlated electrons are studied by means of the boundary graded quantum inverse scattering method. The boundary K matrices depending on the local…
It is shown that the Hamiltonian for a quantum magnetic impurity on the surface of a topological insulator can be mapped to the conventional pseudo-gap Anderson impurity model, albeit with the combinations of continuum states which…
We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG)…
The Anderson Impurity Model (AIM) is a canonical model of quantum many-body physics. Here we investigate whether machine learning models, both neural networks (NN) and kernel ridge regression (KRR), can accurately predict the AIM spectral…
We show that the local in-gap Greens function of a band insulator $\mathbf{G}_0 (\epsilon,\mathbf{k}_{\parallel},\mathbf{r}_{\perp}=0)$, with $\mathbf{r}_\perp$ the position perpendicular to a codimension-1 or -2 impurity, reveals the…
Many applications of Green's functions (GFs) require their evaluation over intervals or at multiple points, motivating quantum algorithms that return an efficiently computable functional representation rather than mere point estimates. We…
We consider the effects of impurities on topological insulators and superconductors. We start by identifying the general conditions under which the eigenenergies of an arbitrary Hamiltonian H belonging to one of the Altland-Zirnbauer…
Accurate plasma state reconstruction will be crucial for the success of ITER and future fusion plants, but the harsh conditions of a burning plasma will make diagnostic operation more challenging than in current machines. Integrated data…
We investigate the performance of Green's function coupled cluster singles and doubles (CCSD) method as a solver for Green's function embedding methods. To develop an efficient CC solver, we construct the one-particle Green's function from…
We investigate in-gap states emerging when a single $3d$ transition metal impurity is embedded in topological insulators (Bi$_2$Te$_3$ and Bi$_2$Se$_3$). We use a combined approach relying on first-principles calculations and an Anderson…