Comparison of standard and damped response formulations of magnetic circular dichroism

We apply damped response theory to the phenomenon of magnetic circular dichroism (MCD), and we investigate how the numerical instability associated with the simulation of the MCD spectrum from individually calculated A and B terms for close lying states can be remedied by the use of damped response theory. We also present a method for calculating the Faraday A term, formulated as a double residue of the quadratic response function. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3607991]