Related papers: A Portal for High-Precision Atomic Data and Comput…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
Optical atomic clocks are the most accurate measurement devices ever constructed and have found many applications in fundamental science and technology. The use of highly charged ions (HCI) as a new class of references for highest accuracy…
Neutral-atom arrays are a leading platform for quantum technologies, offering a promising route toward large-scale, fault-tolerant quantum computing. We propose a novel quantum processing architecture based on dual-type, dual-element atom…
The H\"uckel Hamiltonian is an incredibly simple tight-binding model famed for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Atomic properties such as partial charges or multipoles encode chemically meaningful information that can inform downstream molecular property prediction, but their evaluation as machine learning targets has been complicated by the absence…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
We have developed a broadly-applicable approach that drastically increases the ability to accurately predict properties of complex atoms. We applied it to the case of Ir$^{17+}$, which is of particular interest for the development of novel…
The Automatic-Flow ( AFLOW ) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters…
By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary…
To reproduce eScience, several challenges need to be solved: scientific workflows need to be automated; the involved software versions need to be provided in an unambiguous way; input data needs to be easily accessible; High-Performance…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Accurate atomic data are essential for opacity calculations and for abundance analyses of the Sun and other stars. The aim of this work is to provide accurate and extensive results of energy levels and transition data for C I - IV. The…
Analysis of high-resolution stellar spectra relies heavily upon atomic data. These include energy levels, wavelengths, cross-sections for various types of interactions between particles and photons, such as photoionization and collision…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
We describe the \texttt{Imeall} package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated…
All but a few digital computers used for scientific computations have supported floating-point and digital arithmetic of rather limited numerical precision. The underlying assumptions were that the systems being studied were basically…
We perform accurate calculations of the dependence of transition frequencies in two valence electron atoms and ions on a variation of the fine structure constant, alpha. The relativistic Hartree-Fock method is used with many-body…