HPC Techniques in Computational Chemistry (P01293)

? Credit Points : 10 ? SCQF Level : 11 ? Acronym : PHY-P-P01293

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

? This course is not available to visting students.

Subject Areas

Home subject area

Postgraduate (School of Physics), (School of Physics, Schedule Q)

Delivery Information

? Normal year taken : Postgraduate

? Delivery Period : Semester 2 (Blocks 3-4)

? Contact Teaching Time : 18 hour(s) per week for 1 weeks

All of the following classes

Type	Day	Start	End	Area
Lecture	Tuesday	09:00	17:00	KB
Lecture	Wednesday	09:00	17:00	KB
Lecture	Thursday	09:00	17:00	KB

? Additional Class Information : This course will be taught as an intensive course in week 7

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.