Related papers: Efficient and versatile model for vibrational STEM…
We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…
This paper will discuss the microphysical simulation of interactions in liquid xenon, the active detector medium in many leading rare-event searches for new physics, and describe experimental observables useful for understanding detector…
The dynamic structure factor (DSF) is a central quantity for interpreting a vast array of inelastic scattering experiments in chemistry and materials science, but its accurate simulation is a considerable challenge for classical…
We study theoretically the relaxation of hot quantum-Hall edge-channel electrons under the emission of both acoustic and optical phonons. Aiming to model recent experiments with single-electron sources, we describe simulations that provide…
We introduce a machine learning approach to determine the transition dynamics of silicon atoms on a single layer of carbon atoms, when stimulated by the electron beam of a scanning transmission electron microscope (STEM). Our method is…
Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…
We introduce turboEELS, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate electron energy loss and inelastic X-ray scattering spectra in periodic solids.…
We introduce a novel and reliable approach to generate zeptosecond(10^{-21} s,zs), high-energy photon pulse bursts by synergistically exploiting the inherent characteristics of Free-Electron Lasers (FELs) and laser-Compton scattering. The…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
We recently introduced a wave-mechanical model for quasi-elastic neutron scattering (QENS) in proteins. We call the model ELM for "Energy Landscape Model". We postulate that the spectrum of the scattered neutrons consists of lines of…
A consistent theory of electron energy-loss spectroscopy (EELS) includes two indispensable elements: (i) electronic response of the target system and (ii) quantum kinematics of probing electrons. While for the bulk materials and their…
The probing of coherent lattice vibrations in solids has been conventionally carried out using time-resolved transient spectroscopy where only the relative oscillation amplitude can be obtained. Using time-resolved X-ray techniques,…
We theoretically investigate electron energy loss spectroscopy (EELS) of metallic nanoparticles in the optical frequency domain. Using a quasistatic approximation scheme together with a plasmon eigenmode expansion, we show that EELS can be…
Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…
The rich information of electron energy-loss spectroscopy (EELS) comes from the complex inelastic scattering process whereby fast electrons transfer energy and momentum to atoms, exciting bound electrons from their ground states to higher…
We present a detailed theoretical study of the transfer of electronic excitation energy through the Fenna-Matthews-Olson (FMO) pigment-protein complex, using the new developed modified scaled hierarchical approach [Shi Q. et al, J Chem Phys…
We construct an efficient zero-temperature semi-local density functional to dynamically simulate an electron bubble passing through superfluid 4He under various pressures and electric fields up to nanosecond timescale. Our simulated drift…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
Subsampling and fast scanning in the scanning transmission electron microscope is problematic due to scan coil hysteresis - the mismatch between the actual and assumed location of the electron probe beam as a function of the history of the…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…