Related papers: Inclusion and validation of electronic stopping in…
A new approach for the calculation of collisional inverse bremsstrahlung absorption of laser light in dense plasmas is presented. Quantum statistical formalism used allows avoiding {\em ad hoc} cutoffs that were necessary in classical…
Entanglement of the two scattered particles is expected to occur in elastic collisions, even at high energy where they are in competition with inelastic ones. We study how to evaluate quantitatively the corresponding entanglement entropy…
3D kinetic-scale turbulence is studied numerically in the regime where electrons are strongly magnetized (the ratio of plasma species pressure to magnetic pressure is $\beta_e=0.1$ for electrons and $\beta_i=1$ for ions). Such a regime is…
Energy management strategy (EMS) is a key technology for plug-in hybrid electric vehicles (PHEVs). The energy management of certain series-parallel PHEVs involves the control of continuous variables, such as engine torque, and discrete…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
Parity and time-reversal violating electric dipole moment (EDM) of $^{171}$Yb is calculated accounting for the electron correlation effects over the Dirac-Hartree-Fock (DHF) method in the relativistic Rayleigh-Schr\"odinger many-body…
The electronic excitation spectrum of a material characterises the response to external electromagnetic perturbations through its energy loss function (ELF), which is obtained from several experimental sources that usually do not completely…
Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…
Micro-Electro Mechanical Systems (MEMS) are defined as very small structures that combine electrical and mechanical components on a common substrate. Here, the electrostatic-elastic case is considered, where an elastic membrane is allowed…
Using time-dependent density-functional theory, we investigate the electronic stopping power of self-irradiated silicon through non-adiabatic dynamics simulations. For specific velocities above 0.6 atom units, electronic stopping shows a…
In this work, the one-dimensional implicit particle-in-cell/Monte-Carlo collision code (PIC/MCC) is used to study the discharge of a capacitively coupled plasma (CCP) under extremely low pressure driven by high-frequency rf power in pure…
The energetic electrons (EEs) generated through auxiliary heating have been found to destabilize various Alfven eigenmodes (AEs) in recent experiments, which in turn lead to the EE transport and degrade the plasma energy confinement. In…
Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…
Within the MNPBEM toolbox, we show how to simulate electron energy loss spectroscopy (EELS) of plasmonic nanoparticles using a boundary element method approach. The methodology underlying our approach closely follows the concepts developed…
A computational fluid dynamics methodology for the simulation of electromagnetic interactions in compressible reacting flows has been formulated. The developed code, named EMI, is based on the SENGA Direct Numerical Simulation (DNS)…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
In Navier-Stokes turbulence, a bottleneck effect in the energy cascade near the viscous cutoff causes an overshoot in the energy spectrum, or spectral bump, relative to Kolmogorov's -5/3 scaling. A similar overshoot occurs in large-eddy…
In-situ Electron Energy Loss Spectroscopy (EELS) is an instrumental technique that has traditionally been used to understand how the choice of materials processing has the ability to change local structure and composition. However, more…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
We study channel simulation and distributed matching, two fundamental problems with several applications to machine learning, using a recently introduced generalization of the standard rejection sampling (RS) algorithm known as Ensemble…