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Title

Stark ionization of atoms and molecules within density functional resonance theory

AuthorsLarsen, Ask Hjorth; Giovannini, Umberto de; Whitenack, Daniel L.; Wasserman, Adam; Rubio, Angel
KeywordsOpen quantum systems
Complex scaling
Excitations
Lasers
Spectroscopy
Tunneling
Resonances
Issue Date2013
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry Letters 4(16): 2734-2738 (2013)
AbstractWe 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 wave functions 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 H2 molecule. Extensions are briefly discussed.
Publisher version (URL)http://dx.doi.org/10.1021/jz401110h
URIhttp://hdl.handle.net/10261/94963
DOI10.1021/jz401110h
Identifiersdoi: 10.1021/jz401110h
e-issn: 1948-7185
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