Release of exciting Boron-10

We are happy to present exciting boron-10, a new isotope release of the exciting code.

• Name: exciting boron-10 (download exciting.boron-10.tar.gz)
• Release date: 9 Dec 2015
• Main new features:
  • OpenMP parallelization is revised and extended to the full groundstate module.
  • The performance of the implementation of the BSE and TDDFT modules is drastically improved.
  • Matrix elements of plane waves in BSE and TDDFT can be calculated either using linear algebra or FFT.
  • exciting can use FFT routines also from MKL and FFTW.
  • Two new general methods for treating Van-der-Waals dispersive interactions are included as postprocessing correction methods (DFT-D2 and TS-vdW). Corrections are implemented for both energies and forces, thus allowing for structure optimization within the unit cell using dispersive forces.
  • Hybrid functionals are now available.
  • The implementation of the DFT-1/2 method for calculations of excited states for non spin-polarized calculations is included.
  • New bootstrap and RPA-bootstrap kernels of TDDFT are added to the XS module.
  • New script tools are added to the existing one.
  • Dipole correction for surface supercell calculations (L. Bengtsson, Phys. Rev. B 59, 12301 (1999)) is implemented.

Important considerations on boron-10

• In order to compile exciting boron-10, you can follow the same procedure as for exciting boron, but keep in mind performance considerations.
• Tutorials available online still refer to exciting boron.
• Specific Tutorials for boron-10 referring to the main new features of boron-10 are available here.

All previous releases of exciting can be found here.

December 2015
(The exciting team)