Computer-predicted ionization energy of carbon within 1 cm$^{-1}$ of the best experiment
Atomic Physics
2020-06-25 v1 Strongly Correlated Electrons
Chemical Physics
Computational Physics
Quantum Physics
Abstract
We show that we can predict the first ionization energy of the carbon atom to within 0.872 cm 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 accuracy for ab-initio predictions in larger elements of the periodic table.
Keywords
Cite
@article{arxiv.2006.13453,
title = {Computer-predicted ionization energy of carbon within 1 cm$^{-1}$ of the best experiment},
author = {Nike Dattani and Giovanni LiManni and David Feller and Jacek Koput},
journal= {arXiv preprint arXiv:2006.13453},
year = {2020}
}
Comments
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