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Título: | Stark ionization of atoms and molecules within density functional resonance theory |
Autor: | Larsen, Ask Hjorth CSIC ORCID; Giovannini, Umberto de CSIC ORCID; Whitenack, Daniel L.; Wasserman, Adam; Rubio, Angel CSIC ORCID | Palabras clave: | Open quantum systems Complex scaling Excitations Lasers Spectroscopy Tunneling Resonances |
Fecha de publicación: | 2013 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry Letters 4(16): 2734-2738 (2013) | Resumen: | 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 H2 molecule. Extensions are briefly discussed. | Versión del editor: | http://dx.doi.org/10.1021/jz401110h | URI: | http://hdl.handle.net/10261/94963 | DOI: | 10.1021/jz401110h | Identificadores: | doi: 10.1021/jz401110h e-issn: 1948-7185 |
Aparece en las colecciones: | (CFM) Artículos |
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Stark Ionization.pdf | 537,22 kB | Adobe PDF | Visualizar/Abrir |
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