Related papers: Efficient first principles simulation of electron …
Calculating microscopic optical potentials for elastic nucleon-nucleus scattering has already led to large body of work in the past. For folding first-order calculations the nucleon-nucleon (NN) interaction and the one-body density of the…
Magnetic form factors corresponding to elastic electron scattering from odd-A nuclei are presented. The calculations are carried out in plane-wave Born approximation. The one-body properties are obtained in a deformed self-consistent…
Scanning Transmission Electron Microscopy (STEM) has become the main stay for materials characterization on atomic level, with applications ranging from visualization of localized and extended defects to mapping order parameter fields. In…
Modelling the emission properties of compact high energy sources such as X-ray binaries, AGN or gamma-ray bursts represents a complex problem. Contributions of numerous processes participate non linearly to produce the observed spectra:…
We introduce a novel method for the simulation of the impact scattering in vibrational scanning transmission electron microscopy electron energy loss spectroscopy (STEM-EELS) simulations. The phonon-loss process is modeled by a combination…
The general formulas to calculate the phase shifts of wave function of a particle scattering on a target formed by a pair of non-identical zero-range potentials are derived. It is shown that at asymptotically great distances from the target…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
This publication presents an investigation of the performance of different analytical electron ptychography methods for low-dose imaging. In particular, benchmarking is performed for two model-objects, monolayer MoS$_2$ and apoferritin, by…
In the quest for dynamic multimodal probing of a material's structure and functionality, it is critical to be able to quantify the chemical state on the atomic and nanoscale using element specific electronic and structurally sensitive tools…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
Beam shaping - the ability to engineer the phase and the amplitude of massive and massless particles - has long interested scientists working on communication, imaging and the foundations of quantum mechanics. In light optics, the shaping…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Scattering of a tightly focused electron beam by an atom forms one of the bases of modern electron microscopy. A fundamental symmetry breaking occurs when the target atom is displaced from the beam center. This displacement results in a…
A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital…
Cutting edge deep learning techniques allow for image segmentation with great speed and accuracy. However, application to problems in materials science is often difficult since these complex models may have difficultly learning physical…
The charge and magnetization distributions of the proton and neutron are encoded in their elastic electromagnetic form factors, which can be measured in elastic electron--nucleon scattering. By measuring the form factors, we probe the…
This paper presents results of numerical simulations of electron tunneling through water that extend our previous calculations on such systems in several ways. First, a tip-substrate configuration is used; second, calculations are carried…
A electron of mass $m$, when electrically scatters of nucleus, of mass $M$, transfers momentum $q$ to the nucleus. The energy lost by electron is more than the energy gained by the nucleus. The resulting energy goes in exciting the atom to…