Release of exciting Oxygen

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

  • exciting oxygen release notes:
    • New compiling procedure with options for:
      • full serial version
      • shared-memory version
      • mpi-parallelised version
      • hybrid smp-mpi parallelised version
    • New framework for application tests:
      • more intuitive developement of new tests
      • more complete set of tested output data
      • normalized testing
    • Density-matrix approach for evaluating electron density
    • Improved second variation for magnetic and spin-orbit calculations
    • Time evolution of Kohn-Sham wavefunctions within the framework of real-time TDDFT
    • Calculate spin textures for ground states with spin-orbit coupling
    • Updates in Bethe-Salpeter equation (BSE) calculations:
      • HDF5 output for BSE related data
      • HDF5 output for the properties bandstructure and wfplot in the output file property.h5
      • The new subelement coreoverlap of the element properties allows for calculating the overlap between core states and valence and conduction states, respectively
      • X-ray emission spectra (XES) can now be calculated by setting the attribute xes = "True" in the BSE element
      • The polarizability at q=0 can now be calculated by setting the attribute chibar0 = "True" in the BSE element
    • Hybrids: HSE, new parallelization, new memory distribution. Parameters to construct MPB can be now change inside the element hybrid (before GW needed to be initialized)
    • Boltzmann transport: Option to set a doping concentration
    • Calculation of Born effective charge tensors from macroscopic polarization as part of a Γ-point phonon calculation
  • Changes in main default values:
    • The attribute taubfgs of the element relax has now the default value of "0.5d0"

All previous releases of exciting can be found here.

July 2021
(The exciting team)
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