Related papers: Quantitative chemical mapping at the atomic scale
We describe a method for obtaining the scattering matrix for nuclear or chemical reactions on a finite lattice. Aside from the preparation of the initial and final states as wave packets, the only other operation required is unitary time…
With the development of affordable aberration-correctors, analytical scanning transmission electron microscopy (STEM) studies of complex interfaces can now be conducted at high spatial resolution at laboratories worldwide. Energy-dispersive…
Elastic electron scattering is one of the primary means of investigating materials on the atomic scale. It is usually described by modeling the sample as a fixed, static, perturbative potential, thereby completely neglecting the quantum…
Scattering probes the internal structure of quantum systems. We calculate the two-particle elastic scattering phase shift for a short-ranged interaction on a quantum computer. Short-ranged interactions with a large scattering length or…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
Starting from a short range expansion of the inelastic overlap function, capable of describing quite well the elastic pp and $\bar{p}p$ scattering data, we obtain extensions to the inelastic channel, through unitarity and an impact…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
Ongoing experimental efforts to measure with unprecedented precision electron-capture probabilities challenges the current theoretical models. The short range of the weak interaction necessitates an accurate description of the atomic…
By means of quantum stochastic calculus we construct a model for an atom with two degenerate levels and stimulated by a laser and we compute its fluorescence spectrum; let us stress that, once the model for the unitary atom-field dynamics…
Atomic-scale characterization of spin textures in solids is essential for understanding and tuning properties of magnetic materials and devices. While high-energy electrons are employed for atomic-scale imaging of materials, they are…
Nowadays, modern electron microscopes deliver images at atomic scale. The precise atomic structure encodes information about material properties. Thus, an important ingredient in the image analysis is to locate the centers of the atoms…
We propose a new, efficient multi-scale method to decompose a map (or signal in general) into components maps that contain structures of different sizes. In the widely-used wave transform, artifacts containing negative values arise around…
Quantum theory is proposed of high energy electrons scattering in ultrathin crystals. This theory is based upon a special representation of the scattering amplitude in the form of the integral over the surface surrounding the crystal, and…
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…
It remains a prime question of how to describe the optical properties of large molecular clusters accurately. Quantum chemical methods capture essential electronic details but are infeasible for entire clusters, while optical simulations…
A small quantum scattering system (the microsystem) is studied in interaction with a large system (the macrosystem) described by unknown stochastic variables. The interaction between the two systems is diagonal for the microsystem in a…
Ultrafast x-ray scattering experiments are routinely analyzed in terms of the isotropic scattering component. Here we present an analytical method for calculating total isotropic scattering directly from ab initio two-electron densities of…
Imaging the quantum motion of electrons not only in real-time, but also in real-space is essential to understand for example bond breaking and formation in molecules, and charge migration in peptides and biological systems. Time-resolved…
Many optical measurement techniques, such as light scattering from wavelength-scale particles or detecting motion from a surface with an optical lever, encode information in a complex radiation pattern. Extracting all available information…
For a number of quantum critical points in one dimension quantum field theory has provided exact results for the scaling of spatial and temporal correlation functions. Experimental realizations of these models can be found in certain quasi…