Molecular magnetism: Noncollinear ordering and spin dynamics

Abstract

We have developed a new approach for the calculation of electronic structure and magnetic properties in the framework of spin density functionaltheory for arbitrary magnetic systems. This approach is based on the wavelets technique. We present test calculations and compare with previously published results. As an application of the general formalism to the noncollinear case we consider the two limiting cases of itinerant and localized magnetic moments. The development of this method is a first step to perform ab initio spin dynamics for finite atomic systems.