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We present a detailed study of different exchange-correlation (xc)functionals in describing the dynamical properties of finite systems. For thatpurpose, we calculated the static polarizabilities, ionization potentials andoptical absorption spectrum of four small clusters, Na_2, Na_4, SiH_4 andSi_2H_6, using a real-space, real-time technique. The computed staticpolarizabilities and ionization potentials seem to be in rather good agreementwith the available experimental data, once the proper asymptotics of thepotential are taken into account. The same conclusion holds for the absorptionspectra, although the xc kernels in use do not provide a sufficiently strongattractive interaction between electrons and holes, leading to spectra slightlyshifted towards higher energies. This deficiency is traced back to theinsufficient description of dynamical effects in the correlation functional.Furthermore, it is shown that the xc potential used to obtain the ground stateis the key factor to get reasonable spectra, whereas the choice of the xckernel just amounts to small, although important, quantitative changes.Comment: 28 pages, accepted by JC

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory