Excitation spectra in the time-dependent density-functional theory with gradient correction

摘要

We study the optical absorption spectra of Na clusters using the time-dependent density-functional theory with gradient correction. A jellium-sphere background model, which is free from basis-set incompleteness error and is suitable for the comparison of various theoretical methods, is adopted. For energies of surface-plasmon excitations governing profiles of photoabsorption spectra with huge oscillator strengths, the gradient correction by van Leeuwen and Baerends with correct asymptotic behavior of the effective potential is found to show considerable improvement over the time-dependent local-density approximation.