Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory
Abstract
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of resonances are calculated self-consistently in terms of complex densities, potentials and wavefunctions using adapted versions of the known algorithms from DFT. We illustrate this new formalism by calculating ionization rates using the complex-scaled local density approximation and exact exchange. We consider a variety of atoms (H, He, Li and Be) as well as the hydrogen molecule. Extensions are briefly discussed.
Keywords
Cite
@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}
}
Comments
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