Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory.
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.
Krykunov
Mykhaylo
M
Department of Chemistry, State University of New York at Buffalo, New York 14260-3000, USA.
Autschbach
Jochen
J
D000465:Algorithms; D003198:Computer Simulation; D007700:Kinetics; D008280:Magnetics; D008956:Models, Chemical; D008958:Models, Molecular; D055095:Optics and Photonics; D013997:Time Factors