Sep 18, 2009 · We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations.

Mar 26, 2025 · In doing so, we gain insight into the atomic geometry, structural properties and electronic structure of materials, and improve our ability to predict properties of heterogeneous …

Abstract:The famous Cowan’s book, “The Theory of Atomic Structure and Spectra”, published in 1981, and his suite of computer codes based on it, continue to be highly influential in atomic …

Oct 15, 2015 · These tables contain the atomic total energies and orbital eigenvalues, for the ground electronic configuration of the elements H to U (Z = 1 to 92), in four variants of the …

Sep 15, 2010 · For a few collections the Landé gJ factor is provided. Data may be obtained as follows: Selecting an element from the periodic table, then a spectrum, a reference number, …

Oct 30, 2024 · An atomic structure can consist of atomic element types, corresponding xyz coordinates in space (either in real or reciprocal space) and lattice matrix used in setting …

Aluminum, Al Boron, B Carbon, C Gallium, Ga Helium, He Hydrogen, H Indium, In Lithium, Li Nitrogen, N Oxygen, O

This page contains links to evaluated reference data for electronic structure calculations, produced by the Physics Laboratory of the National Institute of Standards and Technology.

Oct 15, 2015 · Atomic Reference Data for Electronic Structure Calculations, Results ... In this study, we obtained previously existing codes, and modified them to implement the same …

The structure factors may be used to compute differential or integrated coherent and incoherent scattering cross-sections directly, rather than using the integrated sum given in the tables, …