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Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…
The development of interatomic potentials that can accurately capture a wide range of physical phenomena and diverse environments is of significant interest, but it presents a formidable challenge. This challenge arises from the numerous…
Hydrogen, introduced into crystalline (c-) or amorphous (a-) silicon (Si), plays an important role in improving Si properties for photovoltaics application. Low temperature proton implantation in c-Si and a-Si or H-doping of Si films…
We employ ab initio molecular dynamics to simulate the response of hydrogenated amorphous silicon to light exposure (Staebler-Wronski effect). We obtain improved microscopic understanding of PV operation, compute the motion of H atoms, and…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
The reconstruction of electrons and photons in CMS depends on topological clustering of the energy deposited by an incident particle in different crystals of the electromagnetic calorimeter (ECAL). These clusters are formed by aggregating…
Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the…
The dynamics of photonic wavepacket in the effective oscillator potential is studied. The oscillator potential is constructed on a base of one dimensional photonic crystal with a period of unit cell adiabatically varied in space. The…
Solidification control is crucial in manufacturing technologies, as it determines the microstructure and, consequently, the performance of the final product. Investigating the mechanisms occurring during the early stages of nucleation…
Heavy-ion collisions are a good tool to explore hot nuclear matter below saturation density. It has been established that if a nuclear system reaches the thermal and chemical equilibrium, this leads to scaling properties in the isotope…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development…
Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that…
High-energy antinucleus-nucleus collisions are studied in the extended multi-chain model. The event probability of inclusive process is calculated by means of the operator matrix in the moment space. Analytic forms for single-particle…
A multi-physics and multi-scale computational approach is proposed in the present work to study the evolution of microcracking in polycrystalline Silicon (Si) solar cells composing photovoltaic (PV) modules. Coupling between the elastic and…
Atomic ensembles, comprising clouds of atoms addressed by laser fields, provide an attractive system for both the storage of quantum information, and the coherent conversion of quantum information between atomic and optical degrees of…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
The prospect of an ep collider involving an LHC proton beam and a new electron accelerator is discussed. Configurations reaching centre of mass energies a factor of 5 beyond HERA are possible with luminosities of the order of 10^33 cm^-2…
Thirty elastic scattering angular distributions for seven heavy-ion systems, in wide energy ranges, have been studied with the aim of systematizing the optical potential, real and imaginary parts, in a global way. The framework is: i) an…
In view of immense interest to understand impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we prescribe here an approach to construct potentials using relativistic…