All excitings
  • Name: exciting carbon (download)
  • Release date: 12 Aug 2016
  • Main new features:
    • Previous tutorials are updated and new tutorials describing new functionalities are added.
  • Tutorials for carbon
  • Name: exciting boron-10 (download)
  • 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.
  • Name: exciting boron-9 (download)
  • Status: experimental version. exciting boron-9 has been tested for groundstate calculations only.
  • Release date: 25 Feb 2015
  • Main new features:
    • The groundstate module is revised, in particular:
      • spin-polarised calculations do not involve the second variation anymore (no dependence on the number of empty states in magnetic DFT!) ,
      • the core region can be magnetised in spin-polarised calculations,
      • the charge density construction is more stable now,
      • new modes of the ARPACK solver have been introduced,
      • the attribute fracinr has acquired its new default value.
  • Name: exciting boron (download)
  • 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
  • Name: exciting beryllium (download)
  • Release date: 29 November 2013
  • Main new features:
    1. New species files describing the atoms are available: Old species files are now obsolete
    2. A new radial solver is used for the solution of the Schrödinger/Dirac equation
    3. The structure optimization has been drastically improved. The element structureoptimization is now obsolete and has been replaced by relax. More efficient algorithms are now available for performing the optimization. More details can be found in Simple examples of structure optimization
    4. The main output file INFO.OUT has a new and clearer format style. In addition, the amount of information given as output can be now controlled by setting the attribute outputlevel of the groundstate and relax elements.
    5. The attribute molecule of the element structure has been made obsolete. For molecule calculations see How to run calculations for simple molecules
    6. New interpolation scheme for phonon dispersion and density of state has been introduced
    7. Previous tutorials have been updated and new tutorials describing new functionalities have been added
    8. All tutorials scripts are now included in the exciting distribution
  • Tutorials for beryllium
  • Name: exciting lithium (download)
  • Release date: 1 August 2012
  • Main new features:
    1. Implementation of the G0W0 method of many-body perturbation theory
    2. Updated and extended tutorials
  • Tutorials for lithium
  • Name: exciting helium-3 (download)
  • Release date: 24 January 2012
  • Main new features:
    1. Bug fixes and documentation
  • Tutorials for helium-3
  • Name: exciting helium (download)
  • Release date: 30 November 2010
  • Main new features:
    1. Core excitations: X-ray spectra from solving the Bethe-Salpeter equation
    2. Incorporation of libxc: A variety of exchange-correlation functionals is available by linking the libxc library with exciting
    3. Extension to Van der Waals interaction: Implementation of van der Waals density functionals in a post-SCF manner
    4. ATAT@exciting: A fully automatized interface between exciting and the Alloy Theoretic Automated Toolkit (ATAT). ATAT is a cluster-expansion code which allows the calculation of thermodynamic properties of alloys on the basis of DFT calculations.
    5. ElaStic@exciting: A tool for obtaining the full elastic tensors for any crystal structure from exciting total-energy calculations
    6. Tutorials: A wide range of documented examples is now available
  • Tutorials for helium
  • Name: exciting deuterium (download)
  • Release date: 5 October 2010
  • Main new features:
    1. Bug fixes and some usability improvements for phonon, TDDFT, and BSE calculation
    2. Improved parallelization
    3. Improved I/O
  • Name: exciting hydrogen (download)
  • Release date: 18 October 2009
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