Projects

• Introduction to Python and Jupyter notebooks
• Catalysis
  • Part 1: N₂ adsorption on a flat Ru surface
  • Part 2: Splitting N₂: initial and final geometry
  • Part 3: Learning about Nudged Elastic Band
  • Part 4: Run a parallel NEB calculation
  • Extra exercise: Vibrational energy
  • Extra material: Convergence test
• Magnetism in 2D
  • Part 1: Critical temperature of CrI₃
  • Part 2: Noncollinear magnetism in VI₂
  • Part 3: Find new ferromagnetic monolayers with high critical temperatures
• Machine Learning
  • Part 1: Inspection of database
  • Part 2: Machine Learning
  • Part 3: Test and Evaluate the Model
• Excited States
  • Part 1: Setup of the structure and bandstructure calculations
  • Part 2: Quasiparticle bandgap
  • Part 3: Absorption spectrum
  • Part 4: Excitonic effects and Discussion
• Batteries
  • Part 1: Li intercalation energy in graphite
  • Part 2: Equilibrium potential of a LiFePO₄/C battery
  • Part 3: Transport barriers and voltage profile
• Computational workflows
  • Part 0: The TaskBlaster tutorials and documentation
  • Part 1: Simple materials workflow
    • Set up structure optimization
  • Part 2: Add ground state and band structure tasks
  • Part 3: Parametrize workflow over multiple materials