Release of exciting Boron

We are happy to present exciting boron, the fifth major release of the exciting code.

  • Name: exciting boron (download exciting.boron.tar.gz)
  • Release date: 31 Jul 2014
  • Main new features:
    • The groundstate module is revised, in particular:
      • more emphasis is set on linear algebra routines,
      • more multithreading,
      • the attributes lmaxvr, lmaxapw, lmaxmat, fracinr, epsocc, and evaltol have now new default values,
      • a new algorithm is implemented for calculating kinetic-energy matrix elements,
      • a new scalar-relativistic Hamiltonians is used,
      • atomic data are written on output in the XML file atom.xml,
      • there is a different algorithm for the calculation of the initial density,
    • Inclusion of hybrid functionals (with EX for exact exchange).
    • Revised Hartree-Fock modules.
    • A new functionality is added for the calculation of Raman spectra.
    • The MOKE spectrum can be now calculated with TDDFT.
    • Previous tutorials are updated and new tutorials describing new functionalities are added.
  • Tutorials for boron

In order to compile exciting boron, read How to set environment variables for tutorials scripts and How to compile exciting.

All previous releases of exciting can be found here.

July 2014
The exciting team
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