Projects

• Introduction to Python and ASE and some useful libraries
  • Importing the necesary modules
  • Variables and data types
    • A list is an ordered collection of arbitrary objects
    • A dict is a mapping from keys to values
    • A tuple is an ordered collection like a list but is immutable
• NumPy
• Plotting with matplotlib
• ASE (atomic simulation environment)
  • Everything starts with a structure!
    • Setting op a molecule using the Atoms object
    • Setting up a periodic structure
  • Nitrogen on copper
    • Exercise of the relaxation of a molecule on a surface
  • Band structure
• Catalysis
  • Part 1: N₂ adsorption on a flat Ru surface
    • Catalysis: Dissociative adsorption of N₂ on a metal surface
      • N₂ Adsorption on a metal surface
      • Setting up the metal surface
      • Making a Nitrogen molecule
      • Adsorbing the molecule
      • Exercise
  • Part 2: Splitting N₂: initial and final geometry
  • Part 3: Learning about Nudged Elastic Band
    • Introduction to Nudged Elastic Band (NEB) calculations
      • Exercise
    • Parallelisation
    • Input parameters
  • Part 4: Run a parallel NEB calculation
  • Extra exercise: Vibrational energy
    • Extra exercise - Vibrational energy
      • Vibrational energy of the initial and final states
  • Extra material: Convergence test
    • Convergence checks
      • Nitrogen atom
      • Clean slab
      • N/Ru(0001)
      • Convergence
      • Conclusion
• Magnetism in 2D
  • Part 1: Critical temperature of CrI₃
    • DFT calculation - finding the atomic structure of CrI₃
    • A bit of theory
      • The Heisenberg model
    • DFT calculation of \(J\)
    • More theory
      • The Mermin-Wagner theorem
      • Magnetic anisotropy
    • Magnetic anisotropy from DFT
  • Part 2: Noncollinear magnetism in VI₂
    • Optimizing the atomic structure
    • Magnetic anisotropy
    • DFT calculations in a repeated cell
    • Calculating J
    • Noncollinear configuration using a super cell
    • Noncollinear configuration using spin spirals
    • Anisotropy and exchange coupling from noncollinear DFT
    • Critical temperature?
  • 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
    • Introduction to band gaps and band structures
      • Atomic structure
      • Band gap and band structure
        • Band structure
      • Convergence (optional but recommended)
      • The band gap with different exchange correlation functionals
  • Part 2: Quasiparticle bandgap
    • Quasiparticle bandgap using GW approximation
  • Part 3: Absorption spectrum
    • Calculating absorption spectra
  • Part 4: Excitonic effects and Discussion
    • Inclusion of excitonic effects and Discussion
• Batteries
  • Li intercalation energy in graphite
    • Day 2 - Li intercalation energy
    • Graphite
    • Li metal
    • Li intercalation in graphite
    • Bonus
  • Part 2: Equilibrium potential of a LiFePO4/C battery
    • Day 3 - Equilibrium potential
    • FePO₄
    • LiFePO₄
      • Li metal
    • Calculate equilibrium potential and uncertainty
    • Bonus
  • Transport barriers and Voltage profile
    • Transport barrier of Li in graphite
    • Bonus
    • FePO₄ with one Li
    • Bonus: LiFePO₄ with one vacancy
    • Bonus
• 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