Computer-predicted ionization energy of carbon within 1 cm${}^{-1}$ of the best experiment

Abstract

We show that we can predict the first ionization energy of the carbon atom to within 0.872 cm${}^{-1}$ of the experimental value. This is an improvement of more than a factor of 6.5 over the preceding best prediction in [Phys. Rev. A 81, 022503], and opens the door to achieving sub-cm${}^{-1}$ accuracy for ab-initio predictions in larger elements of the periodic table.

Supplementary Material: https://github.com/HPQC-LABS/Carbon/blob/master/extra/supp.pdf This paper was completed mainly in 2017 and has been available on GitHub since 2018: https://github.com/HPQC-LABS/Carbon

Cited by in corpus (1)

• NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods