Energies and forces for materials with strong correlations

Applicants Professor Dr. Peter E. Blöchl; Professor Dr. Stefan Kehrein, since 5/2016
Subject Area Theoretical Condensed Matter Physics
Term from 2010 to 2018
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 143648101
 

Project Description

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 Programme Research Units
Subproject of FOR 1346:  Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials
Ehemaliger Antragsteller Professor Dr. Thomas Pruschke, until 5/2016 (†)