相关论文: Ab-initio calculations of charge exchange in ion-s…

An interacting bilayer electron system provides an extended platform to study electron-electron interaction beyond single layers. We report here experiments demonstrating that the layer densities of an asymmetric bilayer electron system…

Charge state distributions of various projectile ions passing through thin carbon foils have been studied in the energy range of 0.7-3.0 MeV/u using x-ray spectroscopy. This technique is found to be appropriate to segregate the charge state…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…

For the first time, we report a theoretical methodology to predict charge state distribution of projectile ions inside a solid-target. The method utilizes either a simple Fermi gas model or an ab initio theoretical method and a certain…

We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…

We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…

We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…

In quantum-dot tunnel-injection lasers, the excited charge carriers are efficiently captured from the bulk states via an injector quantum well and then transferred into the quantum dots via a tunnel barrier. The alignment of the electronic…

We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…

Near-critical binary mixtures containing ions and confined between two charged and selective surfaces are studied within a Landau-Ginzburg theory extended to include electrostatic interactions. Charge density profiles and the effective…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

A global search for possible LiF cluster structures is performed, up to (LiF)8. The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to…

Modern scientific instruments operate under increasingly extreme constraints on bandwidth, latency, and power. Inference at the sensor edge determines experimental data collection efficiency by deciding which information to save for further…

The layout of a new instrument designed to study the interaction of highly charged ions with surfaces, which consists of an ion source, a beamline including charge separation and a target chamber, is presented here. By varying the charge…

Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…

The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…

We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactions between these nanostructures and a non metallic surface…

Direct numerical simulations are used to study the interaction of a stream of small heavy inertial particles with the laminar and turbulent wakes of an immobile sphere facing an incompressible uniform inflow. Particles that do not collide…

We study the intra-planar tunneling between quantum Hall samples separated by a quasi one-dimensional barrier, induced through the interaction of edge degrees of freedom with the charge density waves of a Hall crystal defined in a parallel…

The electrodynamical response of the edge of a compressible Quantum Hall system affects tunneling into the edge. Using the composite Fermi liquid theory, we derive an effective action for the edge modes interacting with tunneling charge.…