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Projekt
Lokale Korrelationen in Dichtefunktionalthorie mit einer gemischten Dichte- und Dichtematrixfunktionaltheorie
Antragsteller
Professor Dr. Peter E. Blöchl
Fachliche Zuordnung
Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
Förderung
Förderung von 2007 bis 2011
Projektkennung
Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 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-Verfahren
Schwerpunktprogramme
