Related papers: PySlice: Routine Vibrational Electron Energy Loss …
The Time Autocorrelation of Auxiliary Wave (TACAW) method has established a framework for modeling angle-resolved electron energy loss spectroscopy (EELS) of phonons and magnons by deriving scattering intensities from the time…
Vibrational spectroscopy is a ubiquitous technology that derives the species, constituents, and morphology of an object from its natural vibrations. However, the vibrational spectra of mesoscopic particles - including most biological cells…
While machine-learned interatomic potentials (MLIPs) accelerate phonon dispersion calculations, merely identifying dynamical instabilities in computationally predicted materials is insufficient; automated pathways to resolve them are…
We develop a theory of momentum-resolved electron energy-loss spectra in the scanning transmission microscope (STEM-EELS) that captures the effects of coupled phonon and magnon excitations within a unified formalism, and apply it to…
We present a methodology for computing vibrationally and time-resolved pump-probe spectra, which takes into account all vibrational degrees of freedom and is based on the combination of the thawed Gaussian approximation with on-the-fly ab…
We explore the capabilities of the frequency-resolved frozen phonon multislice method introduced in Phys. Rev. Lett. 124, 025501 (2020) to model inelastic vibrational scattering in transmission electron microscopy. We review the method in…
Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - an automated computational…
Programmable electron-beam scanning offers new opportunities to improve dose efficiency and suppress scan-induced artifacts in scanning transmission electron microscopy. Here, we systematically benchmark the impact of non-raster…
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…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Wavelength calibration is a routine and critical part of any spectral work-flow, but many astronomers still resort to matching detected peaks and emission lines by hand. We present RASCAL (RANSAC Assisted Spectral CALibration), a python…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
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…
Recent developments in experiments with vibrational electron energy loss spectroscopy (EELS) have revealed spectral shape variations at spatial resolutions down to sub-atomic scale. Interpretation in terms of local phonon density of states…
Instrumentation developments in electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) one decade ago paved the way for combining milli-electronvolt energy resolution in spectroscopy with…
In this paper we introduce an electron ptychography reconstruction framework, CAVIAR -- Correlated Atomic Vibration Imaging with sub-Angstrom Resolution -- that reveals an entirely new channel of information: spatial correlations in atomic…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
Recent studies have developed tunable topological elastic metamaterials to maximize performance in the presence of varying external conditions, adapt to changing operating requirements, and enable new functionalities such as a programmable…