计算机预测的碳原子电离能误差在最佳实验值的 1 cm^{-1} 以内
原子物理
2020-06-25 v1 强关联电子
化学物理
计算物理
量子物理
摘要
我们展示可以将碳原子第一电离能预测至实验值 0.872 cm^{-1} 以内。相比 [Phys. Rev. A 81, 022503] 中此前最佳预测，这提升了超过 6.5 倍，并为周期表中较大元素的第一性原理预测实现亚 cm^{-1} 精度打开了大门。
引用
@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}
}
备注
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