Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory |
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Authors: | Krykunov Mykhaylo Autschbach Jochen |
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Institution: | Department of Chemistry, State University of New York at Buffalo, New York 14260-3000, USA. |
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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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