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Graduate Module - First Principles Materials Modelling

Lecture Notes

  • Background - Overview
  • Background - Electronic structure
  • Reciprocal space
  • Finding the ground state
  • Structural calculations
  • Geometry optimisation
  • Exchange-Correlation Functionals
  • Convergence
  • Classical MD
  • Path Integral MD
  • Pseudopotentials
  • NMR
  • Phonons in theory & in practice
  • EELS spectra
  • Parallel CASTEP
  •  

    Recordings

  • Reciprocal space
  • Finding the ground state
  • Structural calculations
  • Geometry optimisation
  • Exchange-Correlation Functionals
  • Convergence
  • Classical MD
  • Path Integral MD
  • Pseudopotentials
  • NMR
  • Phonons in theory
  • Phonons in practice
  • EELS spectra
  • Parallel CASTEP
  •  

    Recommended Textbook

    The recommended textbook for this module is "Atomistic Computer Simulations: A Practical Guide" by Veronika Brazdova and David Bowler, published by Wiley VCH. Copies are available on Amazon etc. The text is a good all-round introduction to materials modelling and has lots of practical advice on setting up calculations and analysing results, without being tied to any specific code.