Release of exciting Neon

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

• 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_klogN_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-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)