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

• Antragsteller: Professor Dr. Helmut Eschrig (†); Professor Dr. Gotthard Seifert
• Fachliche Zuordnung: Physikalische Chemie von Festkörpern und Oberflächen, Materialcharakterisierung
• Förderung: Förderung von 2003 bis 2010
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 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-Verfahren: Schwerpunktprogramme
• Teilprojekt zu: SPP 1145: Moderne und universelle first-principles-Methoden für Mehrelektronensysteme in Chemie und Physik
• Beteiligte Person: Privatdozent Dr. Manuel Richter