Postgraduate Course: HPC Techniques in Computational Chemistry (PGPH11020)
Course Outline
| School | School of Physics and Astronomy |
College | College of Science and Engineering |
| Course type | Standard |
Availability | Not available to visiting students |
| Credit level (Normal year taken) | SCQF Level 11 (Postgraduate) |
Credits | 10 |
| Home subject area | Postgraduate (School of Physics and Astronomy) |
Other subject area | None |
| Course website |
http://www.epcc.ed.ac.uk/msc/ |
Taught in Gaelic? | No |
| Course description | The course provides an overview of modern quantum and classical methods in computational chemistry, including an assessment of the accuracy and cost of the associated techniques. An overview of parallelisation strategy, focussing on the key implementation details of both quantum (NWChem and GAMESS-UK) and simulation codes (NAMD and DL-POLY) will be provided. There will be two practical sessions in which the students will have the opportunity to perform both quantum and classical simulations on HPCx. |
Entry Requirements (not applicable to Visiting Students)
| Pre-requisites |
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Co-requisites | |
| Prohibited Combinations | |
Other requirements | None |
| Additional Costs | None |
Course Delivery Information
| Not being delivered |
Summary of Intended Learning Outcomes
On completion of this course students should be able to:
- Demonstrate an understanding of the popular methods used in computational chemistry.
- Demonstrate an awareness of the relative costs and performance of both quantum and classical methods.
- Summarise the key algorithms involved in a variety of widely-used computational chemistry codes.
- Discuss the effectiveness of a number of parallelisation techniques employed in computational chemistry.
- Use a variety of popular chemistry codes on HPCx to perform both quantum calculations and molecular simulations.
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Assessment Information
| 100% examination consisting of a two hour exam |
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 Judy Hardy
Tel: (0131 6)50 6716
Email: j.hardy@ed.ac.uk |
Course secretary | Yuhua Lei
Tel: (0131 6) 517067
Email: yuhua.lei@ed.ac.uk |
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