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The Spex-Fleur add-on

Spex is an independent program and part of the Jülich FLAPW code family.

It gives access to theoretical spectra and quasiparticle properties employing TDDFT and the GW approximation. As it is based on the all-electron FLAPW method, a large variety of materials can be treated. The code was written with a focus on computational efficiency and ease of use.

Features

• Quasiparticle calculations for band-gap materials,
• Quasiparticle calculations for metals,
• Optical response and EELS spectra (RPA and TDDFT)
• Magnetic response (TDDFT)
• Treatment of spin-polarized systems and (semi)core states
• Self-energy evaluated with analytic continuation or contour integration

Missing Features

• Non-collinear magnetism
• Parallelization

Spex is written and maintained by Christoph Friedrich, Manfred Niesert and Ersoy Sasioglu.

Financial support from the Deutsche Forschungsgemeinschaft through the Priority Programm 1145 "Modern and universal first-principles methods for many-electron systems in chemistry and physics" is gratefully acknowledged.

For further questions about Spex contact Christoph Friedrich.