Stay up to date on releases
Create your free account today to subscribe to this repository for notifications about new releases, and build software alongside 40 million developers on GitHub.
Sign up for free See pricing for teams and enterprises
- SIRIUS: Plane Wave module with GPU support, see also this tutorial for Quantum ESPRESSO users.
- xTB: Tight-binding module based on doi:10.1021/acs.jctc.7b00118.
- RPA / GW / MP2: migrated to DBCSR tensors.
- HELIUM: New canonical worm algorithm based on doi:10.1103/PhysRevE.74.036701.
- XAS_TDP: X-ray absorption spectra simulations using linear-response TDDFT.
- NEGF: Contact-specific temperature, correct shift and scale factors.
- S-ALMO: Major refactoring, added wide variety of options.
- CDFT: Cleanup and bug fixing.
- FPGA interface for pw FFT.
- Updated libraries: DBCSR, ELPA, libint, libxc, libxsmm.
- Development moved from SVN to Git.