Skip to content

@oschuett oschuett released this Dec 28, 2019 · 67 commits to master since this release

  • 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.
Assets 5
You can’t perform that action at this time.