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The Journal of Physical Chemistry Letters
Article . 2013 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2013
License: CC BY NC SA
Data sources: Datacite
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Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory

Authors: Ask Hjorth Larsen; Umberto De Giovannini; Daniel L. Whitenack; Adam Wasserman; Angel Rubio;

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.

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

Keywords

Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Tunneling, Lasers, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Open quantum systems, Complex scaling, Resonances, Physics - Chemical Physics, Excitations, Spectroscopy

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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