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DEGREE REGULATIONS & PROGRAMMES OF STUDY 2010/2011
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DRPS : Course Catalogue : School of Physics and Astronomy : Postgraduate (School of Physics and Astronomy)

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
Pre-requisites 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.
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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copyright 2011 The University of Edinburgh - 13 January 2011 6:31 am