Non-collinear calculation of the magnetic (and electric) properties of small molecules and clusters as function of the size

• Applicant: Professor Dr. Burkhard Fricke
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2003 to 2008
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5412790

• Final Report Year: 2007

Final Report Abstract

After the development of a fully relativistic four-component code which includes large parts of the magnetic interaction during the first period of application, atoms, molecules, clusters and surfaces have been calculated within this density functional approximation. The overall picture shows very good agreement. This method now opens up many applications for a better understanding of reasonably complicated systems where the magnetic interaction plays an important role.

Publications

• Non-collinear and collinear four-component relativistic density functional theory. Proc. 1. German/New Zealand Workshop on the Chemistry and Physics of Heavy and Superheavy Elements, Auckland, New Zealand (2005), p. 65
  J. Anton and B. Fricke
  
• Relativistic density functional calculations for open-shell systems. In: Clusters and Nano-Assemblies (Ed. P. Jena, S. N. Khanna and B. K. Rao), World Scientific (2005), p. 19
  S. Varga, A. Rosen, J. Anton and B. Fricke
  
• Adsorption of superheavy elements on metal surfaces. J. Chem. Phys. 126, 174702 (2007)
  C. Sarpe-Tudoran, B. Fricke, J. Anton and V. Pershina
  
• Intermetallic compounds of the heaviest elements and their homologs: The electronic structure and bonding of MM' where M = Ge, Sn, Pb and element 114, and M' = Ni, Pd, Pt, Cu, Ag, Au, Sn, Pb, and element 114. J. Chem. Phys. 127, 134310 (2007)
  V. Pershina, J. Anton and B. Fricke
  
• Spectral line shifts of alkali atoms in liquid helium: a relativistic density functional approach. J. Phys. B 40, 2453 (2007)
  J. Anton, P. K. Mukherjee, B. Fricke and S. Fritzsche