Related papers: Configuration interaction approaches for solving q…
Atomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting behavior enables higher conformality than…
Hybrid systems of ultracold atoms and trapped ions or Rydberg atoms can be useful for quantum simulation purposes. By tuning the geometric arrangement of the impurities it is possible to mimic solid state and molecular systems. Here we…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
We model fission at barrier-top energies in a simplified model space that permits comparison of different components of the residual nucleon-nucleon interaction. The model space is built on particle-hole excitations of reference…
We demonstrate that electrostatic interactions between helical electrons at the edge of a quantum spin Hall insulator and a dynamical impurity can induce quasi-elastic backscattering. Modelling the impurity as a two-level system, we show…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
We propose a mixed-configuration approximation based on single-band impurity solvers to efficiently study nonequilibrium multi-orbital systems at moderate computational cost. In this work, we merge the approach with the so-called auxiliary…
We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…
In this manuscript we analyse properties of bound states of an atom interacting with a set of static impurities. We begin with the simplest system of a single atom interacting with two static impurities. We consider two types of…
The electrostatic interaction between metal spheres is an influential component in the assembly of many nanoscale materials in chemistry. Here we derive a method to calculate the energy and polarizations of metal spheres in arbitrary…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Chemical heterogeneity of solid surfaces disrupts the adsorption of surfactants from the bulk liquid. While its presence can hinder the performance of some formulations, bespoke chemical patterning could potentially facilitate controlled…
We develop a model describing long-range atom-atom interactions in a two-dimensional periodic or a-periodic lattice of optical centers considering spectral and spatial broadening effects. Using both analytical and numerical Green's function…
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…
A brief review is given of a new method for studying the critical behavior of quantum impurity problems, based on conformal field theory techniques, which I developed with Andreas Ludwig. Some results on the overscreened Kondo problem are…
Ground-state properties of the non-interacting symmetric single-impurity Anderson model (SIAM) are derived from the corresponding eigenenergy equation. Explicit formulae are given for the ground-state energy, the hybridization, and the…
The interactions between holes in the Hubbard model, in the low density, intermediate to strong coupling limit, are investigated by systematically improving mean field calculations. The Configuration Interaction basis set is constructed by…
The ground-state energy of a quantum impurity model can be calculated using the numerical renormalization group with a modified discretization scheme, with sufficient accuracy to reliably extract physical information about the system. The…