Title: NIST Releases Atomic Reference Data for Quantum Chemistry Calculations
Summary:
The National Institute of Standards and Technology (NIST) has released a comprehensive dataset of atomic reference data for electronic structure calculations. The data covers all atoms from hydrogen to uranium and includes total energies and orbital energy eigenvalues computed using several standard variants of density-functional theory (DFT).
Key points:
– The dataset serves as a standard reference for quantum chemistry calculations
– It includes results for local-density approximation (LDA), local-spin-density approximation (LSD), relativistic local-density approximation (RLDA), and scalar-relativistic local-density approximation (ScRLDA)
– The data is available in HTML format with original data files and visual representations of results
– The dataset is part of NIST Standard Reference Database 141 and was last updated in March 2009
The release of this atomic reference data will help standardize quantum chemistry calculations and provide a reliable benchmark for researchers working on electronic structure problems in various fields, including materials science, chemistry, and physics.
Source: https://www.nist.gov/pml/atomic-reference-data-electronic-structure-calculations
Keywords: orbital, density-functional, eigenvalues
