PROJECTS
Lokale Korrelationen in Dichtefunktionaltheorie mit einer gemischten Dichte- und Dichtematrixfunktionaltheorie
PRINCIPAL INVESTIGATOR
Prof. Dr.
Peter Blöchl Technische Universität Clausthal Institut für Theoretische Physik Leibnizstraße 10 |
PROJECT RESEARCH ASSISTANT
ABSTRACT
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.