Related papers: Portal for High-Precision Atomic Data and Computat…
Single atomic sites often determine the functionality and performance of materials, such as catalysts, semi-conductors or enzymes. Computing and understanding the properties of such sites is therefore a crucial component of the rational…
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…
openCOSMO-RS is an open-source predictive thermodynamic model that can be applied to a broad range of systems in various chemical and biochemical engineering domains. This study focuses on improving openCOSMO-RS by introducing a new…
In this critical compilation, all known to us experimental data on the spectrum of neutral carbon were methodically evaluated and supplemented by parametric calculations with Cowan's code. The sources of experimental data vary from…
Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIPs that cover most of the periodic table…
The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations. Yet, many widely used electronic-structure databases are assembled having…
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…
Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…
Mag2Pol is a graphical user interface program which is devoted to the analysis of data from polarized neutron diffractometers with spherical polarization analysis. Nuclear and magnetic structure models can be introduced using space group…
Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously excited. These concurrently generated states are called "satellites" (or shake-up transitions) as they appear in ionization spectra as higher-energy…
Highly charged ions (HCIs) combine compact electronic structure with strong relativistic effects, offering both robustness against external perturbations and enhanced sensitivity to variations of the fine-structure constant. Recent advances…
We describe our implementation of an extremely detailed model atom of singly ionized iron for NLTE computations in static and moving astrophysical plasmas. Our model atom includes 617 levels, 13675 primary permitted transitions and up to…
We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic…
We have developed the new Berkeley Evaluated Alpha and proton Radioactivity (BE$\alpha p$R) database detailing information on all known $\beta^{+}$-delayed and direct heavy-particle emitters (p, $\alpha$, cluster, fission). The compiled…
We present version 10 of the CHIANTI package. In this release, we provide updated atomic models for several helium-like ions and for all the ions of the beryllium, carbon and magnesium isoelectronic sequences that are abundant in…
The EXchange FORmat (EXFOR) experimental nuclear reaction database and the associated Web interface provide access to the wealth of low- and intermediate-energy nuclear reaction physics data. This resource is based on numerical data sets…
Accurate values of electric dipole (E1) amplitudes along with their uncertainties for a number of transitions among low-lying states of Mg$^+$, Ca$^+$, Sr$^+$, and Ba$^+$ are listed by carrying out calculations using a relativistic…
We have performed large-scale configuration interaction (CI) calculations using CIV3for the lowest (in energy) 155 fine-structure levels of aluminum-like germanium ion. We have calculated the energy levels, lifetimes, oscillator strengths,…
We consider transitions of electron holes (vacancies in otherwise filled shells of atomic systems) in multiply-charged ions that, due to level-crossing of the holes, have frequencies within the range of optical atomic clocks. Strong E1…
We describe a parametric frequency conversion scheme for trapped charged particles which enables a coherent interface between atomic and solid-state quantum systems. The scheme uses geometric non-linearities of the potential of a coupling…