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Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
As non-dispatchable renewable power units become prominent in electric power grids, demand-side flexibility appears as a key element of future power systems' operation. Power and energy bounds are intuitive metrics to describe the…
A novel formulation of the electron energy relaxation terms is presented here, which is applicable to plasma flows and discharges wherein the electron temperature could be higher or lower than the gas temperature. It is demonstrated that…
Energy-based models are a simple yet powerful class of probabilistic models, but their widespread adoption has been limited by the computational burden of training them. We propose a novel loss function called Energy Discrepancy (ED) which…
Understanding the generation and evolution of defects induced in matter by ion irradiation is of fundamental importance to estimate the degradation of functional properties of materials. Computational approaches used in dierent communities,…
The Liouville-Lanczos approach to linear-response time-dependent density-functional theory is generalized so as to encompass electron energy-loss and inelastic X-ray scattering spectroscopies in periodic solids. The computation of virtual…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…
Understanding the behavior of materials under irradiation is crucial for the design and safety of nuclear reactors, spacecraft, and other radiation environments. The threshold displacement energy (Ed) is a critical parameter for…
Electronic energy loss of hydrogen ions in HfO2 was investigated in a wide energy range in the medium and low energy ion scattering regime. Experiments by Time-Of-Flight Medium-Energy Ion Scattering (TOF-MEIS) with proton and deuteron…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…
Continuum models for ion transport through polyamide nanopores require solving partial differential equations (PDEs) through complex pore geometries. Resolving spatiotemporal features at this length and time-scale can make solving these…
This paper presents a quantitative analysis of the impact of inelastic collisions with atoms in a crystalline environment on the channeling efficiency and intensity of the channeling radiation for high-energy electrons and positrons passing…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Thoroughly understanding the transport and energy loss of intense ion beams in dense matter is essential for high-energy-density physics and inertial confinement fusion. Here, we report a stopping power experiment with a high-intensity…
We have simultaneously measured angular distributions and electronic energy loss of helium ions and protons directly transmitted through self-supporting, single-crystalline silicon foils. We have compared the energy loss along channelled…
Electron dynamics and energization are one of the key components of magnetic field dissipation in collisionless reconnection. In 2D numerical simulations of magnetic reconnection, the main mechanism that limits the current density and…
A simple model for medium modification of the jet function can be used to extract the jet energy loss distribution through a parameterized form. We carry out a comprehensive Bayesian analysis of the world data on single inclusive jet…
Atom probe tomography data is composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local energetic or chemical…