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The observation of the isotope effect in the high-order-harmonic generation (HHG) of H2 presents a challenge for time-dependent density-functional-theory (TDDFT) methods, since this effect is related to the dynamics of the ion created in the tunneling ionization step of HHG and it depends on the harmonic order. As an initial step toward describing this effect within current computational capaci...

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Local density functional calculations are used to analyze the change of surface energy of metallic surfaces upon surface charging. We then studied the systems involving overlayers of fcc metals on Mo~111! and Mo~211!. It has been observed experimentally that some fcc overlayers can drive Mo~111! and W~111! surfaces to facet to the $211% orientation, and there is a strong correlation between the...

The possibility to use functionals of occupation numbers and natural orbitals for interacting fermions is discussed as an alternative to multi-reference energy density functional method. An illustration based on the two-level Lipkin model is discussed.