Related papers: Beyond dpa: an atomistic framework for a quantitat…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Recent observation and analysis of kilonovae (KNe) spectra as a result of neutron star mergers require accurate and complete atomic structure and collisional data for interpretation. Ideally, the atomic datasets for elements predicted to be…
Radiation impacts are a current challenge with computing on superconducting-based quantum devices because they can lead to widespread correlated errors across the device. Such errors can be problematic for quantum error correction (QEC)…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
We compute the rapidity dependence of particle and transverse energy production in ultrarelativistic heavy ion collisions at various beam energies and atomic numbers using the perturbative QCD + saturation model. The distribution is a broad…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
The 18.5 K superconductor PuCoGa5 has many unusual properties, including those due to damage induced by self-irradiation. The superconducting transition temperature decreases sharply with time, suggesting a radiation-induced Frenkel defect…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Predicting volume swelling of structural materials in nuclear reactors under high-dose neutron irradiations based on existing low-dose experiments or irradiation data with high-dose-rate energetic particles has been a long-standing…
Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex systems or for materials subject to certain environmental…
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Shape/phase transitions in atomic nuclei have first been discovered in the framework of the Interacting Boson Approximation (IBA) model. Critical point symmetries appropriate for nuclei at the transition points have been introduced as…
The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state, potential changes to amorphous structures as a result of…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
This paper focuses on solving coupled problems of lumped parameter models. Such problems are of interest for the simulation of severe accidents in nuclear reactors~: these coarse-grained models allow for fast calculations for statistical…
During the ion bombardment of targets containing multiple component species, highly-ordered arrays of nanostructures are sometimes observed. Models incorporating coupled partial differential equations, describing both morphological and…
In relativistic heavy-ion collisions, the extractions of properties of quark-gluon plasma (QGP) are hindered by a limited understanding of its initial conditions, where the nuclear structure of the colliding ions play a significant role. In…