Related papers: A Portal for High-Precision Atomic Data and Comput…
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…
The large quantity and high quality of modern radio and infrared line observations require efficient modeling techniques to infer physical and chemical parameters such as temperature, density, and molecular abundances. We present a computer…
Methods for radionuclide production calculation in a high power proton accelerator have been developed and applied to study production of 22 isotopes by high-energy protons and neutrons. These methods are readily applicable to accelerator,…
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…
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…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for optimal interface design. Here we introduce a…
Descriptors are physically-inspired schemes for representing atomistic systems that play a central role in the construction of models of potential energy surfaces. Although physical intuition can be flexibly encoded into descriptor schemes,…
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…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
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 traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Recent advances in theoretical atomic physics have enabled large-scale calculation of atomic parameters for a variety of atomic processes with high degree of precision. The development and application of these methods is the aim of the Iron…
In High Energy Physics (HEP), analysis metadata comes in many forms -- from theoretical cross-sections, to calibration corrections, to details about file processing. Correctly applying metadata is a crucial and often time-consuming step in…
Ultrafast radiographic imaging and tracking (U-RadIT) use state-of-the-art ionizing particle and light sources to experimentally study sub-nanosecond dynamic processes in physics, chemistry, biology, geology, materials science and other…
As an educational aid and source for expert information, a web portal dedicated to Higgs boson research is presented. A database is created with more than 1000 relevant articles using CERN Document Server API and web scraping methods. The…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its…
Large-scale atomistic simulations can produce extreme volumes of information in the form of long trajectories. Reliably and automatically extracting key information from such datasets remains a formidable challenge, especially as it…