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.
(The exciting team)