B-spline algebraic diagrammatic construction: application to photoionization cross-sections and high-order harmonic generation

We present the first implementation of the ab initio many-body Green's function method, algebraic diagrammatic construction (ADC), in the B-spline single-electron basis. B-spline versions of the first order [ADC(1)] and second order [ADC(2)] schemes for the polarization propagator are developed...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-10, Vol.141 (16), p.164126-164126
Main Authors: Ruberti, M, Averbukh, V, Decleva, P
Format: Article
Language:English
Subjects:
Algebra
ATOMS
Construction methods
CROSS SECTIONS
ELECTRONS
GREEN FUNCTION
Green's functions
HARMONIC GENERATION
Harmonic generations
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Mathematical analysis
MOLECULES
PHOTOIONIZATION
POLARIZATION
SPECTRA
TIME DEPENDENCE
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Summary:We present the first implementation of the ab initio many-body Green's function method, algebraic diagrammatic construction (ADC), in the B-spline single-electron basis. B-spline versions of the first order [ADC(1)] and second order [ADC(2)] schemes for the polarization propagator are developed and applied to the ab initio calculation of static (photoionization cross-sections) and dynamic (high-order harmonic generation spectra) quantities. We show that the cross-section features that pose a challenge for the Gaussian basis calculations, such as Cooper minima and high-energy tails, are found to be reproduced by the B-spline ADC in a very good agreement with the experiment. We also present the first dynamic B-spline ADC results, showing that the effect of the Cooper minimum on the high-order harmonic generation spectrum of Ar is correctly predicted by the time-dependent ADC calculation in the B-spline basis. The present development paves the way for the application of the B-spline ADC to both energy- and time-resolved theoretical studies of many-electron phenomena in atoms, molecules, and clusters.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4900444