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Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory

Author:
Larsen, Ask Hjorth  De Giovannini, Umberto  Whitenack, Daniel L.  Wasserman, Adam  Rubio, Angel  


Journal:
JOURNAL OF PHYSICAL CHEMISTRY LETTERS


Issue Date:
2013


Abstract(summary):

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 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 H-2 molecule. Extensions are briefly discussed.


Page:
2734---2738


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