As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules. The theory automatically satisfies sum rules and the Kramers-Kronig relation between circular dichroism and optical rotatory power. We find that the theory describes the measured circular dichroism of the lowest states in methyloxirane with an accuracy of about a factor of two. In the chiral fullerene C_76 the TDLDA provides a consistent description of the optical absorption spectrum, the circular dichroism spectrum, and the optical rotatory power, except for an overall shift of the theoretical spectrum.
@article{arxiv.physics/9812019,
title = {Application of time-dependent density functional theory to optical activity},
author = {K. Yabana and G. F. Bertsch},
journal= {arXiv preprint arXiv:physics/9812019},
year = {2009}
}