Release of exciting Fluorine

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

• Name: exciting fluorine (download exciting.fluorine.tar.gz)
• Operating system(s): Linux/Unix
• Release date: 25 Mar 2023

• 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

• Tutorials for fluorine

• In order to compile exciting fluorine , read Download and compile exciting

All previous releases of exciting can be found here.

March 2023
(The exciting team)