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Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
The Axelrod approximation is widely used in astrophysical modelling codes to evaluate electron-impact excitation effective collision strengths for forbidden transitions. Approximate methods such as this are a necessity for many heavy…
We analyze the effects of the passing energetic particles on the resistive ballooning modes (RBM) and the energetic particle driven modes in JT-60SA plasma, which leads to the prediction of the stability in N-NBI heated plasma. The analysis…
We investigate the impact of dissipation on the energy balance in the electron dynamics of metal clusters excited by strong electro-magnetic pulses. The dynamics is described theoretically by Time-Dependent Density-Functional Theory (TDDFT)…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
Reinforcement Learning (RL) post-training alignment for language models is effective, but also costly and unstable in practice, owing to its complicated training process. To address this, we propose a training-free inference method to…
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…
Pellet ELM triggering is a well established scheme for decreasing the time between two successive ELM crashes below its natural value. Reliable ELM pacing has been demonstrated experimentally in several devices increasing the ELM frequency…
Runaway electrons (REs) present a high-priority issue for ITER but little is known about the extent to which RE generation is affected by the stochastic field intrinsic to disrupting plasmas. RE generation can be modelled with reduced…
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…
Emergency stop (E-stop) mechanisms are the de facto standard for robot safety. However, for humanoid robots, abruptly cutting power can itself cause catastrophic failures; instead, an emergency stop must execute a predefined fallback…
This work investigates the electronic stopping power for protons of a tungsten plasma at various electron densities and temperatures. The study employs a dielectric formalism to model the stopping power due to free and bound electrons,…
We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using the periodic boundary conditions. To treat the non-equilibrium condition,…
The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…
Spin relaxation due to atom-atom collisions is measured for magnetically trapped erbium and thulium atoms at a temperature near 500 mK. The rate constants for Er-Er and Tm-Tm collisions are 3.0 times 10^-10 cm^3 s^-1 and 1.1 times 10^-10…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
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…
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed-phase for various experimental observables ranging from…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…