Phys. Rev. A 69, 012505 (2004) [10 pages]Noncollinear and collinear relativistic density-functional program for electric and magnetic properties of moleculesReceived 17 June 2003; published 15 January 2004 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 (Pt2) and with an odd number of active electrons (NiAu). The results are promising. © 2004 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevA.69.012505
DOI:
10.1103/PhysRevA.69.012505
PACS:
31.15.Ew, 31.15.Ar
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