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Classical molecular-dynamics simulations (CMDS) have been conducted to investigate one of the main mechanism responsible for absorption of radiation by matter namely stimulated inverse bremsstrahlung. CMDS of two components plasmas…
(Abridged) In the implicit large eddy simulation (ILES) paradigm, the dissipative nature of high-resolution shock-capturing schemes is exploited to provide an implicit model of turbulence. Recent 3D simulations suggest that turbulence might…
The equation of state (EOS) of dense matter is an essential ingredient for numerical simulations of core-collapse supernovae and neutron star mergers. The properties of matter near and above nuclear saturation density are uncertain, which…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
This work presents the first analysis of the disruptive locked mode (LM) triggered by the dynamics of a confinement change. It shows that, under certain conditions, the LM threshold during the transient is significantly lower than expected…
The expectation-maximization (EM) algorithm is a well-known iterative method for computing maximum likelihood estimates from incomplete data. Despite its numerous advantages, a main drawback of the EM algorithm is its frequently observed…
A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…
We show that the Linear Sigma Model with quarks produces an effective description of the QCD phase diagram and of the system's equilibrium distribution properties that deviate from those of the Hadron Resonance Gas Model. The deviation is…
We present test-particle simulations of electrons during a nonlinear MHD simulation of a type-I edge localized mode (ELM) to explore the effect of an eruptive plasma filament on the kinetic level. The electrons are moderately heated and…
We present a comprehensive mathematical model and experimental measurements for the evolution of a trapped particle ensemble driven by collisions with a room-temperature background vapor. The model accommodates any trap geometry, confining…
We simulate the central reactions of nearly symmetric, and asymmetric systems, for the energies at which the maximum production of IMFs occurs (E$_{c.m.}^{peak}$).This study is carried out by using hard EOS along with cugnon cross section…
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…
Searches for the permanent electric dipole moments (EDMs) of molecules, atoms, nucleons and nuclei provide powerful probes of CP violation both within and beyond the Standard Model (BSM). The interpretation of experimental EDM limits…
Ab initio calculations of the electronic energy loss of ions moving in aluminum crystal are presented, within linear-response theory, from a realistic description of the one-electron band-structure and a full treatment of the dynamical…
The dynamical and stationary behaviors of a fourth-order equation in the unit ball with clamped boundary conditions and a singular reaction term are investigated. The equation arises in the modeling of microelectromechanical systems (MEMS)…
Aberration-corrected environmental transmission electron microscopy (ETEM) enables atomic-resolution imaging of dynamic catalytic processes. Correlating atomic-scale structural changes with reaction products detected by mass spectrometry…
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…
We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest…