Release of exciting Neon ("Neon-21")
We are happy to present exciting neon-21, the newest main release of the exciting code.
- Name: exciting neon-21 (download exciting.neon-21.tar.gz)
- Operating system(s): Linux/Unix
- Release date: 15 January 2024
- 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"
- Tutorials for neon-21
- In order to compile exciting neon-21 , read Download and compile exciting
All previous releases of exciting can be found here.
January 2024
(The exciting team)