Speaker
Andreas Östlin
(KTH Royal Institute of Technology)
Description
Density functional theory (DFT) has over the years proven to be highly successful in
describing the electronic structure of real materials. Today, there exists several
methods based on DFT that can calculate the electronic structure from
first-principles, i.e. without any need for experimental input. However, DFT will
often fail in the case of so called strongly correlated materials, where the
interaction between electrons plays a leading role in determining the behaviour of
the material. Examples of these kinds of materials can be found among the early
transition metals and the rare-earths. During the recent decades dynamical mean field
theory (DMFT) has shown great success in describing models of strongly correlated
many-body systems. This has led to an increasing interest in the merging of DMFT with
DFT in the hope of being able to describe strong correlations in real materials.
We work on implementing DMFT in our own DFT method, the exact muffin-tin orbitals
(EMTO) method. We will see some preliminary results of this work during this talk,
and review the method with emphasis on numerical aspects.
Primary author
Andreas Östlin
(KTH Royal Institute of Technology)
