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キーワード:
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要旨:
We have recently proposed a Nonequilibrium Green’s Function (NEGF) approach to include
Auger decay processes in the ultrafast dynamics of those electrons remaining confined in the parent
molecule after photoionization. Within the so called Generalized Kadanoff-Baym Ansatz the funda-
mental unknowns of the NEGF equations are the reduced one-particle density matrix in the bound
sector and the occupations of the continuum states. Both unknowns are one-time functions like the
density in Time-Dependent Functional Theory (TDDFT). In this work we assess the accuracy of
the approach against Configuration Interaction (CI) calculations in one-dimensional model systems.
Our results show that NEGF correctly captures qualitative and quantitative features of the relax-
ation dynamics provided that the energy of the Auger electron is much larger than the Coulomb
repulsion between two holes in the valence shells. For the accuracy of the results dynamical electron-
electron correlations or, equivalently, memory effects play a pivotal role. The combination of our
NEGF approach with the Sham-Schl ̈uter equation may provide useful insights for the development
of TDDFT exchange-correlation potentials with a history dependence.
