PX911S Quantum and Atomistic Modelling
2024-10-08 10:00 - 12:00 | MAS 2.05/6
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.
