GPAW
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    • CAMd Summer School 2018
      • Summer school exercises in Jupyter notebooks
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    • CAMd Summer School 2016
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    • MobaXTerm for Windows users
  • Workshops
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GPAW
index | modules | gitlab | page source

ProjectsΒΆ

  • 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: Non-collinear magnetism - VI2
    • Part 3: Find a new 2D material with large critical temperature
  • Machine Learning
    • Part 1: Inspection of database
    • Part 2: Machine Learning
    • Part 3: Test and Evaluate the Model
  • Photovoltaics
    • Part 1: Setup of the structure and bandstructure calculations
    • Part 2: Absorption spectrum
    • Part 3: 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
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