Alpha release of exciting Magnesium

We are happy to present the alpha release of exciting Magnesium, released in July 2026!

 Explore and download the alpha release of exciting Magnesium, read instructions. Here are some of the latest features:

• General:
  - Improved IO and MPI communication routines to handle large amounts of data; allows to run calculations (GS and BSE) with very large unit cells
  - Interface to coupled-cluster code Cc4s
  - Workflow for generating optimized species files
  - Scripts to generate basis sets for GS based on the optimized species files for elemental solids
  - Improved excitingtools for parsing GW outputs
  - Script and tutorial for generating excited-state species files

• Ground state:
  - Improved handling of input parameters, particularly for elements beyond Z=86
  - Computation of maximally localized Wannier functions for spin-polarized calculations
  - Kerker mixer  and Pulay mixing with Kerker preconditioning to reduce charge sloshing
  - MBD@rsSCS many-body dispersion correction, including forces
  - Ghost-band detection and filtering

• GW:
  - Improved implementation of quasiparticle self-consistent GW
  - Eigenvalue-only self-consistent GW₀ (evGW₀), including task-group execution and restart options
  - Improved parallelization of task-group GW 
  - Tutorial for task-based GW calculations, including restart options

• Electron-phonon interaction:
  - Support for IORA for treating relativity in DFPT; improved acoustic sum rule
  - TS and D2 implemented for vdW interactions in DFTP

• TDDFT:
  - Scissor correction in RT-TDDFT implemented for both length and velocity gauges
  - Real-time adiabatic GW approximation in RT-TDDFT
  - Support for spin-orbit coupling in RT-TDDFT (experimental feature)

• BSE:
  - More options for BSE diagonalization
  - Headers in BSE output files; simplifies detection by parsers like NOMAD
  - Possibility to write out regular status reports during computing the BSE kernel 

• Bug fixes:
  - Subroutine writeeval is only executed by the MPI root rank
  - Generation of spectrum detached from the BSE routines
  - Oscillator strength in BSE@G₀W₀ corrected

All previous releases of exciting can be found here.

July 2026

(The exciting team)