Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory

Journal Of Physical Chemistry Letters 4, 2734 - 2738 (2013)

Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory

Ask Hjorth Larsen, Umberto De Giovannini, Daniel Lee Whitenack, Adam Wasserman, Angel Rubio

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 H2 molecule. Extensions are briefly discussed.

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http://dx.doi.org/10.1021/jz401110h
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This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in J. Phys. Chem. Lett., copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/jz401110h.

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