Related papers: Inclusion and validation of electronic stopping in…
The Expectation Maximization (EM) algorithm is of key importance for inference in latent variable models including mixture of regressors and experts, missing observations. This paper introduces a novel EM algorithm, called…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
In this paper convexity constraints are derived for a background model of electron energy loss spectra (EELS) that is linear in the fitting parameters. The model outperforms a power-law both on experimental and simulated backgrounds,…
Within the minimal supersymmetric standard model (MSSM), the large tan(beta) regime can lead to important modifications in the pattern of CP-violating sources contributing to low energy electric dipole moments (EDMs). In particular,…
Molecular dynamics with electronic friction (MDEF) approach can describe nonadiabatic effects accurately at metal surfaces in the weak nonadiabatic limit. That being said, MDEF treats nuclear motion classically, such that the nuclear…
Access conditions for full suppression of Edge Localised Modes (ELMs) by Magnetic Perturbations (MP) in low density high confinement mode (H-mode) plasmas are studied in the ASDEX Upgrade tokamak. The main empirical requirements for full…
Pump-probe electron energy-loss spectroscopy (EELS) with femtosecond temporal resolution will be a transformative research tool for studying non-equilibrium chemistry and electronic dynamics of matter. In this paper, we propose a new…
All current estimations of the energy released by type I ELMs indicate that, in order to ensure an adequate lifetime of the divertor targets on ITER, a mechanism is required to decrease the amount of energy released by an ELM, or to…
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other and their surrounding environment. Atomistic molecular…
The single excitation subspace (SES) method for universal quantum simulation is investigated for a number of diatomic molecular collision complexes. Assuming a system of $n$ tunably-coupled, and fully-connected superconducting qubits,…
For the simulation of disruptions in tokamak fusion plasmas, a fluid model describing the evolution of relativistic runaway electrons and their interaction with the background plasma is presented. The overall aim of the model is to…
We present results of atomic-level simulations of damage formation along the paths of swift heavy ions (SHI) decelerated in the electronic stopping regime in amorphous polyethylene. The applied model combines the Monte-Carlo code TREKIS-3,…
TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…
The direction and impact parameter dependence of electronic stopping power, along with its velocity threshold behavior, is investigated in a prototypical small band gap semiconductor. We calculate the electronic stopping power of H in Ge, a…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
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…
$\Lambda$-doubling of diatomic molecules is a subtle microscopic phenomenon that has long attracted the attention of experimental groups, insofar as rotation of molecular $\textit{nuclei}$ induces small energetic changes in the (degenerate)…
This paper addresses the critical challenge of estimating the reliability of an Electric Vehicle (EV) charging systems when facing risks such as overheating, unpredictable, weather, and cyberattacks. Traditional methods for predicting…