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Module Outline

This module will give students the opportunity to gain a very broad overview of the theory required for modelling materials. Students will gain an insight into many key ideas that will enable them to become more independent in their computational research. The course covers the background to the theory and computer modelling techniques used in materials simulations. Each year the topics may vary, but typically include: Structure of solids and crystalline particles; Interatomic Potential-based Methods; Algorithms for Local geometry optimisation; Molecular Dynamics and Monte Carlo; Global optimisation (Atomic Structure Prediction); Mathematical Foundations required for Describing Properties; Defects in Solids; Vibrations in Solids; Thermodynamics from Simulations; Modelling Surfaces and Interfaces; and Electronic Structure Approaches (Hartree Fock, Density Functional Theory, Localized and Plane-wave basis sets, Pseudo-potentials).

Module Aims

This module is intended to be a 'materials computational bootcamp' whereby students with differing levels of computational and chemistry experience can learn the theory and techniques employed in modelling materials and which is implemented in leading state-of-the-art materials software. Taken alongside CHEM0053, students will have the confidence to conduct their own computational based materials science research with minimal supervision.

Teaching and Learning Methods

The content of this module will be delivered through a series of compulsory and optional lectures over the first two terms. A mock exam will be presented as a quiz in the penultimate week. Progress will be assessed via two pieces of coursework and a final, in class, exam at the end of term 2. Completing the exercises from CHEM0064 will also reinforce the learning of the material taught here. The material used in the compulsory lectures will be made available on Moodle.