Noncollinear and collinear relativistic density-functional program for electric and magnetic properties of molecules

Abstract

We present the general theory of the collinear and noncollinear description for the magnetic effects within the full relativistic density-functional method. As examples for the implementation in a molecular code with numerical basis functions we present results with an even number of electrons $({\mathrm{Pt}}_{2})$ and with an odd number of active electrons (NiAu). The results are promising.