The National Institute of Standards and Technology (NIST) has published a new standard for atomic reference data used in electronic structure calculations. The standard focuses on the reliability and accuracy of total energy calculations across different quantum chemistry software packages.
The study analyzed the standard deviation of total energies obtained from various computational methods, including Local Density Approximation (LDA), Local Spin Density (LSD), Relativistic LDA (RLDA), and Spin-Component RLDA (ScRLDA). The results showed that the deviations between different codes increased slightly with atomic number Z, but never exceeded 0.5 microHartrees.
The actual differences between individual code results were presented in four figures, showing deviations of up to 2 microHartrees for individual orbital energy eigenvalues. The study concluded that achieving microHartree accuracy in total energy calculations led to good agreement between independent calculations of individual orbital eigenvalues.
This new standard from NIST will help ensure the reliability and consistency of atomic reference data used in quantum chemistry calculations, ultimately improving the accuracy and reproducibility of research results in this field.
Keywords: Accuracy, Eigenvalues, Energies, Deviations, Convergence
