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Application of time-dependent density functional theory to optical activity

K. Yabana·G. F. Bertsch
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Abstract

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.

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K. Yabana, G. F. Bertsch. 1998-12-11. Application of time-dependent density functional theory to optical activity. https://doi.org/10.1103/physreva.60.1271

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