Roadmap: New default algorithms for 17.0

In order to improve user experience, we should change the following default algorithms:

  • Exponential method should be Chebyshev instead of Taylor: much more stable (!2741)
  • Eigensolver should be Chebyshev filtering, not CG (works much better, and on GPUs) (!2742 (merged))
  • LCAO should be LCAO Alternative (works on GPUs and is faster). (!2843 (closed))
  • Change mixing strategy for magnetic systems (!2820 (merged))

Less important but still to be changed:

Change of behavior:

  • Remove default time-step (!2739 (merged))
  • Add fully relativistic pseudodojo PBE pseudo (and test)
Edited by Martin Lueders