Related papers: A Portal for High-Precision Atomic Data and Comput…
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
We present Sigma Web interface which provides user-friendly access for online analysis and plotting of the evaluated and experimental nuclear reaction data stored in the ENDF-6 and EXFOR formats. The interface includes advanced browsing and…
We propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interace. This database will be searchable and cross-indexed with relevant publications, including…
The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor…
Physics is living an era of unprecedented cross-fertilization among the different areas of science. In this perspective review, we discuss the manifold impact that ultracold-atom quantum technologies can have in fundamental and applied…
We present TUNA, an open-source quantum chemistry program specifically designed for atoms and diatomic molecules. Within this narrow molecular domain, a broad and consistent set of electronic structure methods and calculation types is…
State-of-the-art NLTE model-atmosphere codes have arrived at a high level of numerical sophistication and are now useful tools to analyze high-quality spectra from the infrared to the X-ray wavelength range. The capacity of current…
The high-performance computing resources and the constant improvement of both numerical simulation accuracy and the experimental measurements with which they are confronted, bring a new compulsory step to strengthen the credence given to…
Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…
Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We…
Atomic ensembles, comprising clouds of atoms addressed by laser fields, provide an attractive system for both the storage of quantum information, and the coherent conversion of quantum information between atomic and optical degrees of…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
The values of ion-atom ionization cross sections are frequently needed for many applications that utilize the propagation of fast ions through matter. When experimental data and theoretical calculations are not available, approximate…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
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…
To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
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.…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…