Application of time-dependent density functional theory to optical activity

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.

17 pages and 13 PostScript figures

Cited by in corpus (12)

• Initial-state dependence in time-dependent density functional theory
• Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics
• Application of compressed sensing to the simulation of atomic systems
• Density Functional Theory for Electronic Excited States
• Can optical spectroscopy directly elucidate the ground state of C20?
• Optical spectra from molecules to crystals: Insight from many-body perturbation theory
• Magnetic circular dichroism in real-time time-dependent density functional theory
• Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters
• Multipole theory of optical spatial dispersion in crystals
• A Single-Emitter Gain Medium for Bright Coherent Radiation from a Plasmonic Nanoresonator
• Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems
• Radio Frequency Response of the Strongly Interacting Fermi Gases at Finite Temperatures