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Direct calculation of ionization potentials of closed-shell atoms and molecules (1973)

Cederbaum, Lorenz S.

Springer

Theoretical chemistry accounts 31 (1973), S. 239-260

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ISSN: 1432-2234

Keywords: Atomic and molecular structure ; Electronic structure ; Ionization ; Many-body perturbation theory

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00526514

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