Provides an introduction to atomistic modelling techniques including DFT, classical force field methods and an appreciation of how they interact with other modelling frameworks. Students will learn how to design atomistic simulations of condensed matter or molecular systems, and how to identify simulation methodologies appropriate to bridging multiple length scales, balancing accuracy vs. cost. They will gain exposure to software packages supporting interoperability between methods, e.g. the Atomic Simulation Environment. Multiscale Modelling case studies by guest lecturers will show how problems involving heterogeneous systems are tackled at multiple length & time scales.

PX913: Intro to Scientific Software Development

Comprises of bespoke Python and Fortran training developed by our RSE group and will ensure students understand the core principles of programming and software development, gain experience with writing, debugging and reading code in high- and low-level languages, and learn to use common tools for data analysis and visualization. Lectures are delivered by the Research Software Engineering group of the Scientific Computing Research Technology Platform, and will cover fundamental operation of a computer, use of version control, debugging tools, and approaches to group-based software development. Comprehensive Fortran training is provided, positioning students to follow further programming option modules, most notably PX425: High Performance Computing.