Lokale Korrelationen in Dichtefunktionalthorie mit einer gemischten Dichte- und Dichtematrixfunktionaltheorie

• Applicant: Professor Dr. Peter E. Blöchl
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2007 to 2011
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 56338168

Methods for first principles simulations of materials that integrate strong correlations into density-functional theory will be explored. The emphasis lies on ground state properties and techniques that have a computational efficiency comparable to routine density functional calculations. The methods are based on a generalization of density functional theory that includes a dependence on a local density one-particle matrix. Two approaches are proposed: (1) The local parts of the functional will be determined on the fly using a local multideterminant ansatz. Thus the method has the flavor of a hybrid method where local regions, which are treated on the many-particle level, are embedded into an environment represented with a single determinant. (2) The extended system with local correlations it treated on the level of density-matrix functional theory.

• DFG Programme: Priority Programmes
• Subproject of: SPP 1145: Modern and universal first-principles methods for many-electron systems in chemistry and physics