Spex is a computer code based on many-body perturbation theory. It uses the all-electron full-potential linearized augmented plane-wave method (FLAPW), which provides an accurate basis set for all kinds of materials including transition metals, oxides, and even f-electron systems.
Currently Spex can calculate quasiparticle properties (one-shot and self-consistent) using the GW approximation, EELS and optical spectra as well as total energies in the RPA approximation, and spin-wave spectra from the Bethe-Salpeter equation. (TDDFT is implemented but unmaintained at the moment.)
It needs input from a converged DFT calculation, which can be generated by Fleur but also by any other FLAPW-DFT code.
If you use Spex for your research, please cite the following work:
Christoph Friedrich, Stefan Blügel, Arno Schindlmayr, “Efficient implementation of the GW approximation within the all-electron FLAPW method”, Phys. Rev. B 81, 125102 (2010).
- 1. Installation
- 2. Getting Started
- 3. General information
- 4. Common Keywords
- 5. Tutorials
- 6. Basis sets
- 7. Parallelized version
- 8. Spex and Fleur
- 9. Spex FAQ
- 10. Selected publications