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Module Outline

This module will give students the opportunity to conduct a range of computer simulations using state of the art materials software. Students will gain an insight into many key ideas that will enable them to become more independent in their computational research. The first few exercises are typically based on modelling the atomic structure of materials using the General Utilities Lattice Package (GULP), an internationally leading code that the course organiser has helped develop. The exercises are designed to introduce the student to a range of techniques and the level of complexity of the simulations is also typically increased. Exercises are also typically based on modelling the electronic structure of materials and software will be introduced that will help the student manage the running of many thousands of simulations.

Module Aims

Provide hands on practical experience of using several internationally leading materials software; provide valuable insight when running a range of simulations; and build confidence for undertaking and steering a computational project. The student is required to learn to use a range of state-out-the-art materials simulations codes and to correctly interpret the results obtained. This course is intended to be undertaken alongside CHEM0064, which provides the theoretical background to the exercises and the algorithms implemented in the materials software. Originally CHEM0053 and CHEM0064 was run as a double weighted module CHEM0054 and designed for the first term of all postgraduate students undertaking a four-year PhD or EngD research project, both experimental and computational based projects, within the Materials and Molecular Modelling Simulations CDT.

Intended Learning Outcomes

1. LO 1: understand how to run a range of materials software (static lattice and molecular dynamics; atomic and electronic structure simulations) on a local computer resource and on much larger supercomputers (via the use of job submission scripts);
2. LO 2: be able to extract, interpret and present key data generated from materials and molecular modelling simulations;
3. LO 3: be able to apply scientific and algorithmic knowledge gained in CHEM0064 to better understand computer simulations of materials and the material taught in CHEM0064;
4. LO 4: appreciate the level of computational resources required to conduct simulations;
5. LO 5: know what physical and electronic properties can be calculated/predicted for comparison with experimental data/observations;
6. LO 6: know how to access, search and use online databases;
7. LO 7: be able to independently design, carry out, analyse data from and present both the simulation details and results of a computational project.

Teaching and Learning Methods

The content of this module will be delivered through a series of computational exercises, one per week over seven weeks, that need to be completed. All students will be given access to our teaching cluster that the exercises will be run on. The instructions to exercises and required templates for input files will be provided on Moodle. In the last three weeks, students will work as a group to design and complete a mini computational project that expands one and/or combine two or more of the simulation exercises and obtain new research results. Student's understanding of the theory and progress will be assessed through the completion of these exercises and in the production and defence of a poster presentation of their mini projects.