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

The long disputed issue of the limiting value of quasiparticle density of states $\r(0) = \r (\e \to 0)$ in a \emph{d-}wave superconductor with impurities (\emph{vs} its linear vanishing, $\r_0(\e) \propto |\e|/\D$, near the nodal point $\e…

The Kondo problem of two impurities in 1D strongly correlated electron system within the framework of the open boundary Hubbard chain is solved and the impurities, coupled to the ends of the electron system, are introduced by their…

Scattering by an isolated defect embedded in a dielectric medium of two dimensional periodicity is of interest in many sub-fields of electrodynamics. Present approaches to compute this scattering rely either on the Born approximation and…

Dense plasmas occur in stars, giant planets and in inertial fusion experiments. Accurate modeling of the electronic structure of these plasmas allows for prediction of material properties that can in turn be used to simulate these…

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…

An impurity hole observed in the Large Helical Device (LHD) is a hollow density profile of an impurity ion species formed in the core plasma where the negative (inward-pointing) ambipolar radial electric field ($E_r$) exists. Although local…

Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…

Significant progress has been made for assessing the influence of porosity on the performance metrics for cast components through various modeling techniques. However, a computationally efficient framework to account for porosity with…

Topology without quasiparticles has emerged as a key framework for understanding Mott insulators, where Green's-function zeros encode nontrivial topological structure. Yet, experimental detection of these zeros represents a challenge. Using…

Crafting neural-network interatomic potentials (NNIPs) remains a complex task, demanding specialized expertise in both machine learning and electronic-structure calculations. Here, we introduce AiiDA-TrainsPot, an automated, open-source,…

We propose a family of integrators, Flow-Composed Implicit Runge-Kutta (FCIRK) methods, for perturbations of nonlinear ordinary differential equations, consisting of the composition of flows of the unperturbed part alternated with one step…

The nonequilibrium time evolution of a quantum dot is studied by means of dynamic equations for time-dependent Greens functions derived from a two-particle-irreducible (2PI) effective action for the Anderson impurity model. Coupling the dot…

We study the Kondo physics of a quantum magnetic impurity in two-dimensional topological superconductors (TSCs), either intrinsic or induced on the surface of a bulk topological insulator, using a numerical renormalization group technique.…

Two spatially separated magnetic impurities coupled to itinerant electrons give rise to a dynamically generated exchange (RKKY) inter-impurity interaction that competes with the individual Kondo screening of the impurities. It has been…

Exact results for the thermodynamic properties of ensembles of magnetic impurities with randomly distributed host-impurity couplings in the quantum antiferromagnetic Heisenberg model are presented. Exact calculations are done for arbitrary…

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…

Simulating the dynamics of quantum impurity models remains a fundamental challenge due to the complex memory effects that arise from system-environment interactions. Of particular interest are two-time correlation functions of an impurity,…

Recently, a functional integral representation was proposed by Weller (Weller, W.: phys.~stat.~sol.~(b) {\bf 162}, 251 (1990)), in which the fermionic fields strictly satisfy the constraint of no double occupancy at each lattice site. This…

We review the non-perturbative theoretical framework set up recently to compute the inelastic scattering cross section from quantum impurities [G. Zar\'and {\it et al.}, Phys. Rev. Lett. {\bf 93}, 107204 (2004)] and show how it can be…

The aim of this series of two papers is to discuss topological invariants for interacting topological insulators (TIs). In the first paper (I), we provide a paradigm of efficient numerical evaluation scheme for topological invariants, in…