Related papers: A Portal for High-Precision Atomic Data and Comput…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…
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…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods…
Atomic systems, ranging from trapped ions to ultracold and Rydberg atoms, offer unprecedented control over both internal and external degrees of freedom at the single-particle level. They are considered among the foremost candidates for…
Molecular line data for the rotational transitions of a number of astrophysically interesting species have been collected and are made publically available through the www. These data, including energy levels, statistical weights, Einstein…
The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the…
The Durham High Energy Physics Database (HEPData) has been built up over the past four decades as a unique open-access repository for scattering data from experimental particle physics papers. It comprises data points underlying several…
The partition function, $U$, the number of available states in an atom or molecules, is crucial for understanding the physical state of any astrophysical system in thermodynamic equilibrium. There are surprisingly few {\em useful}…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
The scattering of neutral particles by an atomic nucleus can lead to electronic ionisation and excitation through a process known as the Migdal effect. We revisit and improve upon previous calculations of the Migdal effect, using the…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…
A collective description of density matrix is presented for identical multi-level atoms, which are either excited initially, driven coherently or pumped incoherently. The density matrix is defined as expectation value of projection or…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
Data-driven, machine learning (ML) models of atomistic interactions are often based on flexible and non-physical functions that can relate nuanced aspects of atomic arrangements into predictions of energies and forces. As a result, these…
Building a new generation of fission reactors in the United States presents many technical and regulatory challenges. One important challenge is the need to share and present results from new high-fidelity, high-performance simulations in…