Related papers: Efficient first principles simulation of electron …
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
In this work, we study the elastic scattering behavior of electron vortices when propagating through amorphous samples. We use a formulation of the multislice approach in cylindrical coordinates to theoretically investigate the…
The Fraunhofer diffraction of quantum particles from materials with sharp electron-density edges or symmetric bond structures is ubiquitous. In contrast, diffraction from atoms with characteristic asymptotically-diffused electron…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
Images of electron flow through a two-dimensional electron gas from a quantum point contact (QPC) can be obtained at liquid He temperatures using scanning probe microscopy (SPM). A negatively charged SPM tip depletes the electron gas…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Since the discovery of electron-wave duality, electron scattering instrumentation has developed into a powerful array of techniques for revealing the atomic structure of matter. Beyond detecting local lattice variations in equilibrium…
Formulas to describe the photoabsorption and the photon scattering by a plasma or a liquid metal are derived in a unified manner with each other. It is shown how the nuclear motion, the free-electron motion and the core-electron behaviour…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
It has been argued that in atomic-resolution transmission electron microscopy (TEM) of sparse weakly scattering structures, such as small biological molecules, multiple electron scattering usually has only a small effect, while the…
Backward elastic electron scattering from odd-A nuclear targets is characterized by magnetic form factors containing precise information on the nuclear structure. We study the sensitivity of the magnetic form factors to structural effects…
In view of immense interest to understand impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we prescribe here an approach to construct potentials using relativistic…
Some properties of the electron-electron collision operator in graphene are analyzed along with the evaluation of collision rate. Monte Carlo simulations complete the study and highlight the non-negligible role of the electron-electron…
The Compton scattering process plays significant roles in atomic and molecular physics, condensed matter physics, nuclear physics and material science. It could provide useful information on the electromagnetic interaction between light and…
The multislice method, which simulates the propagation of the incident electron wavefunction through a crystal, is a well-established method for analyzing the multiple scattering effects that an electron beam may undergo. The inclusion of…
The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations and site potentials, and hence provides an efficient way to…
We derive ab initio optical potentials from self-consistent Green's function (SCGF) theory and compute the elastic scattering of neutrons off oxygen and calcium isotopes. The comparison with scattering data is satisfactory at low scattering…
Simulation of atomic resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated…
In this paper we show how to measure in the setting of digital quantum simulations the reflection and transmission amplitudes of the one-dimensional scattering of a particle with a short-ranged potential. The main feature of the protocol is…
Plane-wave electrons undergo momentum transfer as they scatter off a target in overlapping spherical waves. The transferred momentum leads to target structural information to be encoded in angle and energy differential scattering. For…