Magnetic circular dichroism in real-time time-dependent density functional theory

摘要: We apply the adiabatic time-dependent density functional theory to magnetic circular dichroism (MCD) spectra using real-space, real-time computational method. The standard formulas for MCD response and its A B terms are derived from observables in wave function. find method is well suited calculating overall spectrum, particularly at higher excitation energies where individual excited states numerous overlapping. sum rules intepreted formalism; we that they very useful normalization purposes assessing accuracy of theory. applied spectrum C60 energy local approximation. correctly predicts signs lowest allowed excitations. However, magnitudes only show qualitative agreement with experiment.