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- W201337196 abstract "The application of the second-order Algebraic Diagrammatic Construction (ADC(2)) propagator method for calculation of molecular double-ionization energies is extended to larger molecules than hitherto, through investigation of a diagonal approximation to the interactions between satellite configurations. The sparse ‘arrowhead’ structure thereby introduced to each Hermitian interaction matrix is then exploited by development of a ‘subspace bisection’ method for determination of the matrix eigenvalues, the predicted double-ionization energies, which is carried out within the small subspace of main configurations, so enabling the application of the ADC(2) method to molecules for which its computational demands ould previously have been unreasonable. The diagonal approximation is tested against previous results for benzene and then applied successfully to the analysis of data from the double-charge-transfer spectroscopy of monofluorobenzene and hexafluorobenzene." @default.
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- W201337196 date "2005-12-30" @default.
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- W201337196 title "Propagator Calculations for Large Molecules: Determination of Transition Eigenvalues with a Subspace Bisection Method in the Diagonal Algebraic Diagrammatic Construction Approximation" @default.
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- W201337196 doi "https://doi.org/10.1007/0-306-48145-6_3" @default.
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