1. Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory
- Author
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Larsen, Ask Hjorth, De Giovannini, Umberto, Whitenack, Daniel Lee, Wasserman, Adam, and Rubio, Angel
- Subjects
Condensed Matter - Materials Science ,Physics - Chemical Physics - 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., Comment: 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 more...
- Published
- 2013
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