Postgraduate Course: Electronic Structure Theory and Classical Simulation Methods (CHEM11046)
Course Outline
| School | School of Chemistry |
College | College of Science and Engineering |
| Credit level (Normal year taken) | SCQF Level 11 (Postgraduate) |
| Course type | Online Distance Learning |
Availability | Not available to visiting students |
| SCQF Credits | 20 |
ECTS Credits | 10 |
| Summary | An online distance-learning course covering key areas of electronic structure theory and classical simulation methods, building on students' knowledge of quantum and theoretical chemistry to provide an advanced treatment of the theoretical background and application of modern quantum and classical techniques routinely employed in computational chemistry studies. |
| Course description |
The course comprises individual lectures and interactive sessions on: MO and HF-SCF theory, basis sets, the electron correlation problem, multi-configuration and correlated wave function methods, density functional theory, molecular and spectroscopic properties, potential energy surfaces of ground and excited states, classical mechanics and statistical mechanics, molecular dynamics algorithms, MD force fields, practical aspects of MD, stages of an MD simulation, analysis and visualisation software, Monte Carlo, free energy sampling, QM/MM and sequential MD/QM, and case studies.
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Entry Requirements (not applicable to Visiting Students)
| Pre-requisites |
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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. |
| Additional Costs | Students must have regular and reliable access to the internet. |
Course Delivery Information
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| Academic year 2015/16, Not available to visiting students (SS1)
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Quota: None |
| Course Start |
Semester 1 |
Timetable |
Timetable |
| Learning and Teaching activities (Further Info) |
Please contact the School directly for a breakdown of Learning and Teaching Activities |
| Assessment (Further Info) |
Written Exam
25 %,
Coursework
75 %,
Practical Exam
0 %
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| Additional Information (Assessment) |
The course is assessed on the basis of coursework and an 'open-book' online exam. Written Exam 25 %, Coursework 75 %. |
| Feedback |
Feedback will be provided through three major channels:
Tutorials: Each of the five course topics will have questions for you to complete prior to an online tutorial where the questions and answers will be discussed. Feedback will also be given when you receive your grade.
Continual assessments: In addition to the tutorial problems, assessments based on the practical use of computational chemistry software and a journal club will be carried out for each topic. Feedback will be given when you receive your grade and there will be opportunity for discussions in the online tutorial.
Online quiz for pre-module material: You will be required to pass a quiz based on pre-module material so that you are confident you have the required background. You will receive your marks for the quiz.
Towards the end of the course you will also be given the opportunity to provide us with feedback regarding all aspects of the course.
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| No Exam Information |
Learning Outcomes
On completion of this course, the student will be able to:
- Understand and describe the theoretical ideas that underpin modern quantum chemistry (electronic structure theory) and classical-based techniques, develop the knowledge and understanding of why and how the techniques were formulated and appreciate how they are used to address chemical problems.
- Develop the confidence to apply computational chemistry knowledge to solve chemical problems, understanding the chosen quantum- or classical-based methods and develop the analytical and computing skills, including familiarity with the software, required to do so.
- Analyse scientific data to formulate reasoned arguments and be critical of both computational chemistry and experimental techniques.
- Use a high-performance computing cluster to generate numerical data to analyse in order to complete written practical assignments.
- Be responsible for completing continuous assessment tasks based on the lecture topics and participate in discussions with peers during synchronous online tutorials and critique them in peer assessments.
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Additional Information
| Course URL |
www.ccm.chem.ed.ac.uk |
| Graduate Attributes and Skills |
1. Advanced data analysis and processing skills, including using a variety of computational chemistry software.
2. Highly developed written communication skills (continual assessments).
3. Ability to work independently (continual assessments).
4. Advanced computing skills (use of a HPC linux cluster). |
| Additional Class Delivery Information |
One of five topics, comprising five video lectures and associated continuous assessments, will be presented per two-week teaching block. Each topic will have an online tutorial. |
| Keywords | Computational chemistry, quantum chemistry, molecular dynamics |
Contacts
| Course organiser | Dr Carole Morrison
Tel: (0131 6)50 4725
Email: |
Course secretary | Dr David Michael Rogers
Tel: (0131 6)50 7748
Email: |
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