THE DETERMINATION OF MAGNETIZABILITIES USING DENSITY-FUNCTIONAL THEORY

The theory for the calculation of magnestisabilities using current density functional theory is presented, following on from the original theory of Vignale, Rasolt and Geldart. It is shown that a Hellmann-Feynman identity holds for the first derivative of the energy with respect to a magnetic field. The magnetic Hessian which arises in the coupled perturbed Kohn-Sham equations contains an extra term involving the current density operator as well as the density itself It is now in a form for computation.