Energies and forces for materials with strong correlations

• Antragsteller: Professor Dr. Peter E. Blöchl; Professor Dr. Stefan Kehrein, seit 5/2016
• Fachliche Zuordnung: Theoretische Physik der kondensierten Materie
• Förderung: Förderung von 2010 bis 2018
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 143648101

The problem of the electronic and atomic structure of correlated materials will be addressed in a two fold-way. For the investigation of spectral properties, a flexible interface between the projector augmented wave method and dynamical mean-field theory will be developed that allows to couple to a variety of impurity solvers. This interface will be used to address the electronic properties for a fixed atomic structure. The optimization of the atomic structure will be addressed using a wave-function based approach, which is based on the same assumptions (neglect of nonlocal correlations) as dynamical mean-field theory. The many-particle wave function is integrated into a density-functional environment using a density-matrix functional approach. The variational formulation shall also allow to study the ab-initio molecular dynamics for correlated materials.

• DFG-Verfahren: Forschungsgruppen
• Teilprojekt zu: FOR 1346: Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials
• Ehemaliger Antragsteller: Professor Dr. Thomas Pruschke, bis 5/2016 (†)