Talks

• Web-page hits
• PAW-potentials for Lanthanides
  • Terbium
  • All lanthanides?
  • ACWF bechmark
  • Plane-wave convergence
• PAW potentials
  • Approximations
  • What defines a PAW-potential?
  • Algorithm
  • The generator2.py + aeatom.py code
  • (Automatic) generation of PAW-potentials
• Online GPAW-developer meeting
• Modernizing the GPAW code
  • What is the problem?
  • Transition period
  • The plan
  • gpaw.core module
  • gpaw.core module examples
    • Electron density
    • Wave functions
    • Atom-arrays
    • Atom-centered functions
  • Where is what?
  • Testing
  • Final slide
• LUMI GPU / Nomad CoE Hackathon
  • Density functional theory (DFT)
  • What is GPAW?
  • GPAW-GPU timeline
  • How
  • Plane-wave calculations
  • Electron density
  • Matrix elements
  • PAW projections
  • Profiling Python code
  • CPU-profile
  • GPU-profile
  • Problems and questions
• New API for GPAW?
  • Input-parameter naming and grouping
  • DFT-calculation objects and ASE-calculators
  • Breaking backwards compatibility