Direct calculation of ionization potentials of closed-shell atoms and molecules |
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Authors: | Lorenz S Cederbaum |
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Institution: | (1) Institut für Physikalische Chemie der Technischen Universität München, Germany;(2) Present address: Physik-Department, Technische Universität München, Deutschland |
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Abstract: | Vertical ionization potentials, electron affinities and information about quasi-particles can be obtained by using the technique of the single-particle propagator. The expansion of the self-energy part up to third order perturbation theory can be evaluated numerically, but does not lead, in most cases, to satisfying results. A theoretical and numerical analysis of the diagrammatic expansion of the self-energy part requires the introduction of a renormalized interaction and renormalized hole and particle lines. |
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Keywords: | Atomic and molecular structure Electronic structure Ionization Many-body perturbation theory |
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