Postgraduate Course: Electronic Structure Theory and Classical Simulation Methods (CHEM11046)
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, 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. 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. |
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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| Delivery period: 2014/15 Semester 1, 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 |
15/09/2014 |
| 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 Born-Oppenheimer approximation and the molecular Hamiltonian
- discuss the computational solution of the HF equations using finite Gaussian basis sets
- understand the calculation of properties from SCF wave functions and post-SCF steps and describe semi-empirical approaches
- appreciate the electron correlation problem and discuss the advanced techniques employed to address it
- describe correlated wave function and density functional methods and understand the differences between them
- appreciate what quantum chemical calculations can furnish and describe how molecular properties (electric and magnetic) are calculated including the use of symmetry
- describe the stationary points on ground and excited state PESs and appreciate quantum dynamics of nuclei
- describe how statistical mechanics and thermodynamics underpin MD simulations
- discuss the relevant classical mechanics leading to MD equations
- understand the derivation of force field parameters for different chemical and biological systems including solvent models
- discuss necessity of periodic boundary conditions, non-bonding cutoffs and time steps
- describe the various stages to an MD simulation and understand their purpose
- discuss the properties that can be obtained from an MD simulation and understand their relevance
- appreciate how visualization software can aid the interpretation of MD simulations
- describe alternative approaches e.g. Monte Carlo, and discuss how MD is interfaced with QM
- know how to use software packages such as Gaussian, GAMESS 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
| The 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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