We report on the implementation and first application of the second order algebraic diagrammatic construction approximation of the three-particle Green's function. This method allows the abinitiocalculation of a large number of triplyionizedstates. As a first example the triple ionization spectrum of the water molecule is investigated. The results obtained with this method are discussed and shown to be of comparable accuracy to those of configuration interaction calculations of much larger and faster scaling computational size.
The ab-initio calculation of very many triply ionized states of molecular systems
TARANTELLI, Francesco;
1995
Abstract
We report on the implementation and first application of the second order algebraic diagrammatic construction approximation of the three-particle Green's function. This method allows the abinitiocalculation of a large number of triplyionizedstates. As a first example the triple ionization spectrum of the water molecule is investigated. The results obtained with this method are discussed and shown to be of comparable accuracy to those of configuration interaction calculations of much larger and faster scaling computational size.File in questo prodotto:
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