Abstract
Parameter-free calculation of response functions in time-dependent density-functional theory was presented. It was shown that the excitonic effects in the optical spectra could be reproduced through different exchange-correlation kernels (fxc). Results indicated that the key quantity in optical absorption spectra was not fxc, but f xc combined with a response function.
| Original language | English |
|---|---|
| Article number | 056402 |
| Pages (from-to) | 564021-564024 |
| Number of pages | 4 |
| Journal | Physical Review Letters |
| Volume | 91 |
| Issue number | 5 |
| Publication status | Published - 1 Aug 2003 |