Molecular magnetism: Noncollinear ordering and spin dynamics

We have developed a new approach for the calculation of electronic structur e and magnetic properties in the framework of spin density functional theor y for arbitrary magnetic systems. This approach is based on the wavelets te chnique. We present test calculations and compare with previously published results. As an application of the general formalism to the noncollinear ca se we consider the two limiting cases of itinerant and localized magnetic m oments. The development of this method is a first step to perform ab initio spin dynamics for finite atomic systems. (C) 1999 American Institute of Ph ysics. [S0021-8979(99)58408-9].