Related papers: A Portal for High-Precision Atomic Data and Comput…
Estimating the eigenvalues of a unitary transformation U by standard phase estimation requires the implementation of controlled-U-gates which are not available if U is only given as a black box. We show that a simple trick allows to measure…
Mechanical and thermodynamic properties, including the influence of crystal defects, are critical for evaluating materials in engineering applications. Molecular dynamics simulations provide valuable insight into these mechanisms at the…
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…
We present a computer program and underlying model to calculate the electric susceptibility of a gas, which is essential to predict its absorptive and dispersive properties. Our program focusses on alkali-metal vapours where we use a matrix…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
We present semi-analytic solutions for atomic transition rates in hydrogenic atoms induced by scalar, pseudoscalar, vector, axial-vector, and tensor interactions. Our results agree with quantum electrodynamics predictions to $\sim…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…
This review highlights current (and future) hot topics in astrophysics where atomic or molecular input data are (or will be) essential, with special emphasis on topics relating to nucleosynthesis and cosmochemistry. We first discuss issues…
Quantum computers have the potential to revolutionise our understanding of the microscopic behaviour of materials and chemical processes by enabling high-accuracy electronic structure calculations to scale more efficiently than is possible…
Average-atom models are an important tool in studying matter under extreme conditions, such as those conditions experienced in planetary cores, brown and white dwarfs, and during inertial confinement fusion. In the right context,…
An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and…
The CHIANTI atomic database contains atomic energy levels, wavelengths, radiative transition probabilities and electron excitation data for a large number of ions of astrophysical interest. Version 4 has been released, and proton excitation…
(Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of devices due to its time-intensive…
This review presents some of the challenges in constructing models of atomic nuclei starting from theoretical descriptions of the strong interaction between nucleons. The focus is on statistical computing and methods for analyzing the link…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach that has been widely used to model electronic and optical response properties of atoms and molecules, as well as polarization and dispersion…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
We present an industrial end-user perspective on the current state of quantum computing hardware for one specific technological approach, the neutral atom platform. Our aim is to assist developers in understanding the impact of the specific…
We present extensive calculations of radiative transition rates and electron impact collision strengths for Fe II. The data sets involve 52 levels from the $3d\,^7$, $3d\,^64s$, and $3d\,^54s^2$ configurations. Computations of $A$-values…
Quantum computing promises to provide the next step up in computational power for diverse application areas. In this review, we examine the science behind the quantum hype, and the breakthroughs required to achieve true quantum advantage in…