Related papers: A Portal for High-Precision Atomic Data and Comput…
We present Aurora, an open-source package for particle transport, neutrals and radiation modeling in magnetic confinement fusion plasmas. Aurora's modern multi-language interface enables simulations of 1.5D impurity transport within…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…
The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of migration barriers in atomistic Kinetic Monte Carlo…
We review the available atomic data used for interpreting and modeling X-ray observations. The applications for these data can be divided into several levels of detail, ranging from compilations which can be used with direct inspection of…
Inspired by recent advances in the manipulation of atoms trapped near 1D waveguides and pro- posals to use surface acoustic waves on piezoelectric substrates for the same purpose, we show the potential of two-dimensional platforms. We…
The search for variation of the fundamental constants such as the fine structure constant $\alpha$ ($\alpha=e^2/\hbar c$) and the ratios of fundamental masses (e.g., electron to proton mass ratio $\mu=m_e/m_p$) is reviewed. Strong emphasis…
The fundamental relationship of the atomic structure (represented by its atomic property parameters, APPs) and its physical properties of a specific inorganic substance can be realized in the bottom-up data-centric and the top-down…
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…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
We review a number of experiments and theoretical calculations on heavy ions and exotic atoms, which aim at providing informations on fundamental interactions. Among those are propositions of experiments for parity violation measurements in…
Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…
We present a method for computing uncertainties in spectral models, i.e. level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data. We provide analytic…
In nuclear physics experiments involving in-flight fragmentation of ions, usually a large number of different nuclei is produced and various detection systems are employed to identify the species event by event, e.g. by measuring their…
Atomic hydrogen energy levels calculated to high precision are required to assist experimental researchers working on spectroscopy in the pursuit of testing quantum electrodynamics (QED) and probing for physics beyond the Standard Model.…
Accurate and comprehensive atomic data are essential for the modelling of stellar spectra. Uncertainties in the oscillator strengths of specific lines used for abundance analyses directly translate into uncertainties in the derived…
Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design. To bridge this gap, we present AlphaNet, a local-frame-based equivariant model that…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Quantum-mechanical analysis based on an exact sum rule is used to extract an semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical…
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…