Release of exciting Oxygen

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

• Name: exciting oxygen (download exciting.oxygen.tar.gz)
• Operating system(s): Linux/Unix
• Release date: 7 Jul 2021

• 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"

• Tutorials for oxygen

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

All previous releases of exciting can be found here.

July 2021
(The exciting team)