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Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
We report on 3D-3V particle-in-cell simulations of fast-ion energy-loss rates in cold, weakly-magnetized, weakly-coupled plasma where the electron gyroradius, $\rho_{e}$, is comparable to or less than the Debye length, $\lambda_{De}$, and…
Analytical electron microscopy and spectroscopy of biological specimens, polymers, and other beam sensitive materials has been a challenging area due to irradiation damage. There is a pressing need to develop novel imaging and spectroscopic…
We present a fully three-dimensional model providing initial conditions for energy and net-baryon density distributions in heavy ion collisions at arbitrary collision energy. The model includes the dynamical deceleration of participating…
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"odinger equation where the nuclear…
Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. We introduce a diagrammatic Monte Carlo technique based on algorithmic…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
Understanding properties of Quark-Gluon Plasma requires an unbiased comparison of experimental data with theoretical predictions. To that end, we developed the dynamical energy loss formalism which, in distinction to most other methods,…
The power loss and electromagnetic energy density of a metamaterial consisting of arrays of wires and split-ring resonators (SRRs) are investigated. We show that a field energy density formula can be derived consistently from both the…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
We develop a simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…
Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure codes used to assess biological damage, the energy loss function, from which cross…
The dynamics of light-matter interactions in the realm of strong-field ionization has been a focal point and has attracted widespread interest. We present the eTraj.jl program package, designed to implement established…
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…
The dynamic electron-ion collisions play an important rolein determining the static and transport properties of warmdense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm…
Highly ionized heavy evaporation residues (ERs) resulting from heavy ion (HI) fusion-evaporation reactions are knocked out from solid targets to rarefied gas of gas-filled recoil separators. In gas, these ERs undergo charge-changing…
The dynamics of low-energy proton collisions with hydrocarbon with hydrocarbon molecules are investigated using real-time time-dependent density functional theory. Through systematic variation of proton kinetic energy and impact site on the…
We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…
Since a few breakthroughs in the fundamental understanding of the effects of swift heavy ions (SHI) decelerating in the electronic stopping regime in the matter have been achieved in the last decade, it motivated us to review the…