Related papers: Beyond dpa: an atomistic framework for a quantitat…
The developed computational approach is capable of initiating and propagating cracks inside materials and along material interfaces of general multi-domain structures under quasi-static conditions. Special attention is paid to particular…
We present new atomic data (radiative transitions rates and collision strengths) from large scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
A consistent treatment of intrinsic and collective coordinates is applied to the calculation of matrix elements describing nuclear double beta decay transitions. The method, which was developed for the case of nuclear rotations, is adapted…
High-energy nuclear collisions have recently emerged as a promising ``imaging-by-smashing'' approach that may reveal the intrinsic shapes of atomic nuclei. Here, I outline a conceptual framework for this technique, explaining how nuclear…
Helium-ion beams (HIB) focused to sub-nanometer scales have emerged as powerful tools for high-resolution imaging as well as nano-scale lithography, ion milling or deposition. Quantifying irradiation effects is essential for reliable device…
A propagation method for the scattering of a quantum wave packet from a potential surface is presented. It is used to model the quantum reflection of single atoms from a corrugated (metallic) surface. Our numerical procedure works well in…
Isobaric collisions provide a unique opportunity to investigate how variations in the charge to mass ratio affect the final state observables produced in relativistic heavy ion collisions. Most importantly, isobaric systems that differ in…
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…
A phenomenological model was developed to explain quantitatively, without free parameters, the production of primary defects in silicon after particle irradiation, the kinetics of their evolution toward equilibrium and their influence on…
We compute the centrality dependence of multiplicities of particles produced in ultrarelativistic nuclear collisions at various energies and atomic numbers. The computation is carried out in perturbative QCD with saturated densities of…
Atomic nuclei are self-organized, many-body quantum systems bound by strong nuclear forces within femtometer-scale space. These complex systems manifest a variety of shapes, traditionally explored using non-invasive spectroscopic techniques…
Radiation defects generated in various nuclear materials such as Mo and CeO2, used as a surrogate material for UO2, formed by sub-MeV Xe and Kr ion implantations were studied via TRIM and MD codes. Calculated results were compared with…
Calculations of the magnetic hyperfine structure rely on the input of nuclear properties -- nuclear magnetic moments and nuclear magnetization distributions -- as well as quantum electrodynamic (QED) radiative corrections for high-accuracy…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
The aim of this review is twofold. First, a general approach is presented allowing for a unified description of dynamics in radiating systems of different nature. Both atomic systems as well as spin assemblies can be treated in the frame of…
We build up a model to reproduce the experimentally measured $R_{AA}$ of $J/\psi$ near midrapidty in Au+Au collision at $\sqrt{s_{NN}}=200$ GeV. The model takes into account the $J/\psi$ suppression from the quark-gluon plasma and hadron…
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perform machine learned molecular dynamics (MD) simulations with…
We introduce TRENTO, a new parametric initial condition model for high-energy nuclear collisions based on eikonal entropy deposition via a "reduced thickness" function. The model simultaneously describes experimental proton-proton,…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…