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Graduate Module - First Principles Materials Modelling

This is the main source of resources to support the FPMM module. The purpose of this module is to demonstrate the potential of first principles materials modelling and show the range of material properties that can be calculated using modern theoretical/computational techniques.

These ideas will be illustrated using the CASTEP code with a combination of lectures on the key theoretical concepts and practical classes where delegates will put these ideas into action with a range of real world calculations on materials.

Aims

By the end of the module you should be able to:

Links

Course outline

WEEK 1

Day 1 – Monday 10:00-12:00

  1. Overview of first principles computational modelling
  2. Introduction to electronic structure, plane waves and pseudopotentials

Day 2 – Tuesday 10:00-17:00

  1. Reciprocal space description of electrons and phonon states
  2. Finding the electronic ground state
  3. Practical – electronic ground state calculation

Day 3 – Wednesday 10.00-17:00

  1. Structural calculations and phase stability
  2. Geometry optimisation
  3. Practical – Band Structures & DOS calculations

Day 4 – Thursday 10:00–17:00

  1. Exchange & Correlation – cause and effects
  2. Convergence testing
  3. Practical – Geometry optimization calculation

Day 5 – Friday 10:00–17:00

  1. Post-DFT methods (exact exchange, hybrids, DFT+U)
  2. TD-DFT
  3. Practical – TD-DFT applications

WEEK 2

Day 6 – Monday 10:00-17:00

  1. Pseudopotentials
  2. Solid state NMR
  3. Practical – NMR

Day 7 – Tuesday 10:00-17:00

  1. Phonons
  2. Vibrational spectroscopy (IR, Raman etc)
  3. Practical – phonons

Day 8 – Wednesday 10:00-17:00

  1. no lecture at 10:00
  2. Electron energy loss spectroscopy and XANES
  3. Practical – EELS 

Day 9 – Thursday 10:00-17:00

  1. Classical Molecular Dynamics
  2. Beyond Born-Oppenheimer - Quantum Molecular Dynamics
  3. Practical – Molecular Dynamics calculation

Day 10 – Friday 10:00-12:00

  1. Beyond DFT - Many Body methods
  2. Parallel CASTEP
  3. Practical – finish off session