密度泛函共振理论中原子和分子的斯塔克电离
材料科学
2013-09-12 v1 化学物理
摘要
我们表明，在均匀复缩放形式下，Kohn--Sham 密度泛函理论（DFT）能够捕捉有限系统在外电场下的共振能量学和寿命。利用 DFT 已知算法的改编版本，我们根据复密度、势和波函数自洽地计算了共振性质。我们通过使用复缩放局域密度近似和精确交换计算电离率来阐释这一新形式体系。我们考虑了多种原子（H、He、Li 和 Be）以及氢分子。文中简要讨论了扩展应用。
引用
@article{arxiv.1309.2925,
title = {Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory},
author = {Ask Hjorth Larsen and Umberto De Giovannini and Daniel Lee Whitenack and Adam Wasserman and Angel Rubio},
journal= {arXiv preprint arXiv:1309.2925},
year = {2013}
}
备注
5 pages, 5 figures. This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in J.Phys.Chem.Lett., copyright (c) American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/jz401110h