Related papers: Configuration interaction approaches for solving q…
We provide an exact description of out-of-equilibrium fixed points in quantum impurity systems, that is able to treat time-dependent forcing. Building on this, we then show that analytical out-of-equilibrium results, that exactly treat…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
We present the solution of the SU(N) x SU(M) Anderson impurity model using the Bethe-Ansatz. We first explain what extensions to the formalism were required for the solution. Subsequently we determine the ground state and derive the…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
Effect of the spin-involved interaction of electrons with impurity atoms or defects to the transport properties of a two-dimensional electron gas is described by using a simplifying two-component model. Components representing spin-up and…
For superconducting quantum processors consisting of low anharmonicity qubits such as transmons we give a complete microwave description of the system in the qubit subspace. We assume that the qubits are dispersively coupled to a…
We investigate, by numerically calculating the charge stiffness, the effects of random diagonal disorder and electron-electron interaction on the nature of the ground state in the 2D Hubbard model through the finite size exact…
We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead…
We present a new approach for the mechanically consistent modelling and simulation of fluid-structure interactions with contact. The fundamental idea consists of combining a relaxed contact formulation with the modelling of seepage through…
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model…
To investigate the influence of electronic interaction on the metal-insulator transition (MIT), we consider the Aubry-Andr\'{e} (or Harper) model which describes a quasiperiodic one-dimensional quantum system of non-interacting electrons…
We derive an expression for the 4-point conductance of a general quantum junction in terms of the density response function. Our formulation allows us to show that the 4-point conductance of an interacting electronic system possessing…
We investigate nonlinear thermoelectric transport through quantum impurity systems with strong on-site interactions. We show that the steady-state transport through interacting quantum impurities in contact with electron reservoirs at…
Recent progress in treating the dynamically screened nature of the Coulomb interaction in strongly correlated lattice models and materials is reviewed with a focus on computational schemes based on the dynamical mean field approximation. We…
The nonlinear conductance observed in a quantum point contact is theoretically reproduced for the entire range of applied bias. The single-impurity Anderson model with two reservoirs at different chemical potentials is studied for a…
Controlling the properties of organic/inorganic materials requires detailed knowledge of their molecular adsorption geometries. This is often unattainable, even with current state-of-the-art tools. Visualizing the structure of complex…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
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.…
We study numerically the configuration space at low energy of electron glasses. We consider systems with Coulomb interactions, short-range interactions and no interactions. First, we calculate the integrated density of configurations as a…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…