Postgraduate Course: Computational Modelling of Materials (CHEM11047)
Course Outline
| School | School of Chemistry |
College | College of Science and Engineering |
| Course type | Online Distance Learning |
Availability | Not available to visiting students |
| Credit level (Normal year taken) | SCQF Level 11 (Postgraduate) |
Credits | 20 |
| Home subject area | Chemistry |
Other subject area | None |
| Course website |
None |
Taught in Gaelic? | No |
| Course description | An online distance-learning course covering key areas of electronic structure theory and classical simulation methods as applied to the modelling of materials and the solid state, building on students' knowledge of quantum and theoretical chemistry and the topics covered in Course 1. The course comprises individual lectures and interactive sessions on: QM and MD simulation methods for the solid state and plane wave basis sets for SCF and DFT, Brillouin zones and periodic boundary conditions, electronic properties from solid state calculations, thermodynamic properties and predicting phase transitions, magnetic and spectroscopic properties, Car-Parrinello and ab initio MD, comparisons between CPMD and Born-Oppenheimer MD, path-integral/ring-polymer MD, multi-scale modelling, explicit solvation models, QM/MM and interface between ab initio QM and MD for materials modelling. |
Entry Requirements (not applicable to Visiting Students)
| Pre-requisites |
Students MUST have passed:
Electronic Structure Theory and Classical Simulation Methods (CHEM11046)
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Co-requisites | |
| Prohibited Combinations | |
Other requirements | At least a 2:1 BSc (Hons) degree or equivalent in chemistry, physics, or other cognate discipline. Formal enrolment only for PG students on the distance learning PG Cert programme. Not available as formal credit-bearing courses to Tier 4 visa students or to other visiting students.
Electronic Structure Theory and Classical Simulation Methods (CHEM11046) is a pre-requisite for the Computational Modelling of Materials course for students enrolled on the PG Certificate programme. However, students wishing to study Computational Modelling of Materials as part of a continuing professional development (CPD) programme may do so without passing the Electronic Structure Theory and Classical Simulation Methods course provided they have relevant previous experience, by permission of the course organiser.
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| Additional Costs | Students must have regular and reliable access to the internet. |
Course Delivery Information
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| Delivery period: 2014/15 Semester 2, Not available to visiting students (SS1)
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Learn enabled: Yes |
Quota: None |
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Web Timetable |
Web Timetable |
| Course Start Date |
12/01/2015 |
| Breakdown of Learning and Teaching activities (Further Info) |
Please contact the School directly for a breakdown of Learning and Teaching Activities |
| Additional Notes |
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| Breakdown of Assessment Methods (Further Info) |
Written Exam
25 %,
Coursework
75 %,
Practical Exam
0 %
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| No Exam Information |
Summary of Intended Learning Outcomes
At the end of this course students will be able to:
- describe the Hamiltonian derived to model the solid state
- understand the relation to molecular QM and MD and discuss adaptions for QM in the solid state i.e. plane wave basis sets
- understand Brillouin zones and PBCs
- describe solid-state electronic structure in terms of band structure and densities of state
- discuss the prediction of phase transitions and thermodynamic properties
- understand the calculation of magnetic and spectroscopic properties and the limits of the calculations
- understand the role of different MD ensembles in modelling the solid state and materials
- appreciate the application of CPMD and ab initio MD to materials and understand the differences with BO MD
- describe the use of path-integral MD to model quantum tunneling
- describe multi-scale modelling techniques
- discuss explicit solvation in materials modelling
- understand what techniques to apply to elucidate a particular materials problem
- know how to use software packages such as CASTEP, CP2K and LAMMPS.
Learning outcomes specific to attainment of a pass at Level 11 include:
- ability to integrate all, or most, of the main areas of the course
- development of original and creative responses to problems and issues within the course
- application of critical analysis, evaluation and synthesis to issues at the forefront of the subject area.
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Assessment Information
| This course is assessed on the basis of coursework and an 'open-book' online exam. Written Exam 25 %, Coursework 75 %. |
Special Arrangements
| None |
Additional Information
| Academic description |
Not entered |
| Syllabus |
Not entered |
| Transferable skills |
Not entered |
| Reading list |
Not entered |
| Study Abroad |
Not entered |
| Study Pattern |
Not entered |
| Keywords | Not entered |
Contacts
| Course organiser | Dr Carole Morrison
Tel: (0131 6)50 4725
Email: Carole.Morrison@ed.ac.uk |
Course secretary | Ms Anne Brown
Tel: (0131 6)50 4754
Email: Anne.Brown@ed.ac.uk |
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