相关论文: Efficient and versatile model for vibrational STEM…
We describe a novel coarse-grained simulation method for modelling the dynamics of globular macromolecules, such as proteins. The macromolecule is treated as a continuum that is subject to thermal fluctuations. The model includes a…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captured by classical molecular dynamics simulations, but can be…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
The community currently lacks a complete understanding of how resonant inelastic x-ray scattering (RIXS) experiments probe the electron-phonon ($e$-ph) interaction in solids. For example, most theoretical models of this process have focused…
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…
The breakdown of translational symmetry at heterointerfaces leads to the emergence of new phonon modes localized near the interface. These interface phonons play an essential role in thermal/electrical transport properties in devices…
The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the…
We investigate the low energy acoustical and optical modes in $\mathrm{HgBa_2CuO_{4+\delta}}$ using inelastic x-ray scattering (IXS). The experimental phonon dispersion and the dynamical structure factor are compared with an atomic shell…
We have investigated coupling constants in elementary electron-phonon scattering processes on a graphite surface by the combined use of high-resolution electron-energy-loss spectroscopy (HREELS) and very low-energy electron diffraction…
Recently it has been shown that precise dose control and an increase in the overall acquisition speed of atomic resolution scanning transmission electron microscope (STEM) images can be achieved by acquiring only a small fraction of the…
Scanning Transmission Electron Microscopy (STEM) offers high-resolution images that are used to quantify the nanoscale atomic structure and composition of materials and biological specimens. In many cases, however, the resolution is limited…
In situ scanning transmission electron microscopy (STEM) through liquids is a promising approach for exploring biological and materials processes. However, options for in situ chemical identification are limited: X-ray analysis is precluded…
The performance of electron energy-loss spectrometers can often be limited by their electron-optical aberrations. Due to recent developments in high energy-resolution and momentum-resolved electron energy loss spectroscopy (EELS), there is…
We consider the common problem setting of an elastic sphere impacting on a flexible beam. In contrast to previous studies, we analyze the modal energy distribution induced by the impact, having in mind the particular application of impact…
We propose a novel approach to calculate dynamical processes at ultrafast time scale in molecules in which vibrational and electronic motions are strongly mixed. The relevant electronic orbitals and their interactions are described by a…
We develop a powerful tree tensor network states method that is capable of simulating exciton-phonon quantum dynamics of larger molecular complexes and open quantum systems with multiple bosonic environments. We interface this method with…
The elemental composition and electronic structure of materials analyzed by electron energy loss spectroscopy (EELS) are probed by the inner-shell ionization of atoms. This is a localized process that can be approximated by the scattering…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Phonon resistance from dislocation scattering is often divided into short-range core interactions and long-range strain field interactions. Using electron energy-loss spectroscopy on a GaN dislocation, we report observations of vibrational…