Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory
classification
❄️ cond-mat.mtrl-sci
physics.chem-ph
keywords
densityatomscomplexformalismfunctionalionizationresonancestheory
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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.
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