Pre-Release of exciting Neon ("Neon-20")

We are happy to present exciting neon-20, released in the workshop HoW exciting! 2023

• Name: exciting neon-20 (download exciting.neon-20.tar.gz)
• Operating system(s): Linux/Unix
• Release date: 31 July 2023

• exciting neon-20 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(N²_bands) with the number of bands and O(N_k log N_k) 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"

• Tutorials for neon-20

• In order to compile exciting neon-20 , read Download and compile exciting

All previous releases of exciting can be found here.

August 2023
(The exciting team)