Application of the time-dependent local-density approximation to conjugated molecules

The time-dependent local-density approximation (TDLDA) is applied to the optical response of conjugated carbon molecules in the energy range of 0-30 eV, with calculations given for carbon chains, polyenes, retinal, benzene and C60. The major feature of the spectra, the collective π−π∗ transition, is seen at energies ranging from below 2 to 7 eV, and is reproduced by the theory to a few tenths of an eV with a good account of systematic trends. However, there is some indication that TDLDA predicts too much fragmentation of the strength function in large molecules. Transition strengths are reproduced with a typical accuracy of 20%. The theory also predicts a broad absorption peak in the the range 15-25 eV, and this feature agrees with experiment in E-mail address [email protected] E-mail [email protected] 1 the one case where quantitative data is available (benzene).