Graduate Module - First Principles Materials Modelling

Lecture Notes

Basic Course

• Overview
• Electronic structure
• Reciprocal space
• Finding the ground state
• Structural calculations
• Geometry optimisation
• Classical MD
• Convergence
• Exchange-Correlation Functionals
• Parallel CASTEP

Advanced Course

• Pseudopotentials
• NMR
• Phonons in theory & in practice
• post DFT methods
• TD-DFT
• EELS spectra
• Path Integral MD

 

2021 Video Recordings

• Overview
• Electronic structure
• Reciprocal space (legacy recording)
• Finding the ground state
• Structural calculations
• Geometry optimisation
• Convergence
• Classical MD
• Exchange-Correlation Functionals
• Parallel CASTEP

• Pseudopotentials
• NMR
• Phonons in theory (legacy recording)
• Phonons in practice (legacy recording)
• Post DFT
• TD-DFT
• EELS
• Path Integral MD

 

 

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.