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Updated: Aug 13, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate
Mykhaylo Krykunov1, Jochen Autschbach
1Department of Chemistry, State University of New York at Buffalo, New York 14260-3000, USA.
Abstract:
We report the implementation of a method for the calculation of optical rotation. This method is based on the time-dependent density-functional theory and utilizes time-periodic magnetic-field-dependent basis functions. The calculations are based on a density fit. It is demonstrated that additional terms in the analytical expression appearing from derivatives of the approximated Coulomb potential are necessary to provide the gauge-origin independence of the results within a given numerical accuracy. Contributions from these terms also restore the symmetry between the electric and magnetic perturbations in the optical rotation tensor.
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