Non-collinear orbital magnetism in molecules, nano-structures and solids

• Applicants: Professor Dr. Helmut Eschrig (†); Professor Dr. Gotthard Seifert
• Subject Area: Physical Chemistry of Solids and Surfaces, Material Characterisation
• Term: from 2003 to 2010
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5412902

The proposal aims at an inclusion of orbital contributions to exchange and correlation in both relativistic and non-relativistic density functional theory. Four-current density functional theory is taken as the logical basis. Orbital polarization correction terms to relativistic implementations and relativistic local density approximation plus on-site Coulomb U will be investigated and checked against many-body perturbation theory for small systems. First applications will be solids and molecules for cross-checks by applying the same functionals to both cases. Orbital polarization in transition metal monoxides, metamagnets and f-electron systems as well as the magnetic shielding tensor of small molecules and silanes will be studied.

• DFG Programme: Priority Programmes
• Subproject of: SPP 1145: Modern and universal first-principles methods for many-electron systems in chemistry and physics
• Participating Person: Privatdozent Dr. Manuel Richter