Release of exciting Neon ("Neon-21")

We are happy to present exciting neon-21, the newest main release of the exciting code.

  • Note: exciting neon-21 updates the pre-released version neon-20
  • exciting neon-21 release notes: (new features)
    • Davidson eigensolver - faster ground-state calculations for sparse and low-dimensional systems
    • Molecular dynamics combined with real-time TDDFT - Ehrenfest dynamics
    • Complete treatment of phonons in polar materials by calculation of Born effective charges and dielectric constant using DFPT
    • Matrix-free, iterative BSE solver with a scaling of O(N2bands) with the number of bands and O(Nk log Nk) with the number of k-points
    • Selected Tutorials are also available as integrated jupyter notebooks
    • New Second-Variation approach that explicitly uses Local Orbitals as basis functions (SVLO). This new feature allows for accurate and efficient treatment of spin-orbit coupling. For more details see C. Vona, et al., arXiv preprint (2023)
    • Dirac-type local orbitals for the use along with SVLO
    • Automatic calculation of local-orbital linearization energies utilizing the Wigner-Seitz rules
    • The attribute inttype of the element dos has now the default value of "tetra"

All previous releases of exciting can be found here.

January 2024
(The exciting team)
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