Methodological Developments
There is an on-going effort to continously develop and improve
the present FLAPW code into the direction of:
- magnetic relativistic (including spin-orbit interaction) code
- vector-spin density formalism
- parallelization
- and molecular dynamics
This is done in collaboration with several groups.
At present the following is under development:
- Noncollinear magnetism within the vector-spin density formalism
(klick Philipp Kurz)
- Implementation of local orbitals (Philipp Kurz)
- Calculation of spinpolarized tunneling current (Stefan Heinze)
- Extension to general symmetries
Part of this development is also put forward within the context of the
EU-funded TMR-network (ERB-4061-PL-97-0077) (see also TMR1):
Electronic structure calculations of materials properties
and processes for industry and basic sciences
within which we would like to explore new algorithms for example for
an iterative solution of the eigenvalue problem and algorithms
for high-performance parallel computers such as Cray T3E and on
workstations.