Graduate Module - HPC for Materials Science

This module is a brief introduction to some of the key computational parallel algorithms and their usage in Materials Science.

Lecture Notes

• Introduction to Density Functional Theory and CASTEP
• Solving the DFT equations: exact vs iterative diagonalization
• Parallelization in CASTEP
• Parallel matrix mutliplication and diagonalization
• Parallel Fast Fourier Transform
• Function minimization and Quasi-Newton methods