Release of exciting Fluorine

We are happy to present exciting fluorine, the newest main release of the exciting code.

  • exciting fluorine release notes:
    • Linear response for phonons, consisting of a new implementation of density-functional perturbation theory (DFPT) for phonons, which exploits symmetries by use of irreducible representations (irreps) and is highly parallelized (over q-points, irreps and k-points). The output is compatible with previous exciting phonon calculations.
    • exciting fluorine contains an interface to SIRIUS, a domain specific library for electronic structure calculations. This library provides a massively parallel implementation of the most time-consuming steps in ground-state DFT and offers a GPU support. Further information about SIRIUS is available here.
    • Implementation of a new efficient screening for applications to large interface systems
    • Tutorials scripts are now located in the subdirectory tools/tutorial_scripts

All previous releases of exciting can be found here.

March 2023
(The exciting team)
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