PHY8045 : Quantum Modelling of Molecules, Solids & Nanostructures
- Offered for Year: 2024/25
- Module Leader(s): Professor Jon Goss
- Lecturer: Dr Mark Rayson
- Owning School: Mathematics, Statistics and Physics
- Teaching Location: Newcastle City Campus
Semesters
Your programme is made up of credits, the total differs on programme to programme.
| Semester 1 Credit Value: | 10 |
| Semester 2 Credit Value: | 10 |
| ECTS Credits: | 10.0 |
| European Credit Transfer System | |
Aims
To present a formal expression of the basis of many-electron quantum-mechanics relevant to computational modelling of such systems.
To critically review the most common approaches to computational quantum mechanical modelling, reflecting upon both speed and accuracy and the roles played by the main approximations used.
To present through case studies the application of computational quantum simulations in chemical, physical and technology based problems.
Outline Of Syllabus
Many Electron Quantum Mechanics
Interacting electrons: quasiparticles, collective modes, and overview of general “many body theory”.
Empirical approaches: Tight binding, CNDO.
Hartree, Hartree Fock and density functional theory approaches. Exchange and correlation
Quantum chemistry: modelling of molecules; Hartree Fock theory in practice: Gaussian basis sets
Modelling of solids and nanostructures: practical implementations of DFT. Pseuopotentials.
Illustrative examples of computational exercises will be chosen from a selection including:
Molecules: Quantum chemistry; isomers of benzene; reactivity and frontier orbitals; thermochemistry.
Graphene, carbon nanotubes, fullerenes and related nanostructures. Electronic structure.
Semiconductor heterostructures: band edge diagrams of SiGe; GaAs/AlAs. Interfacial disorder.
Phonon spectra of real materials. Impact of defects; localised vibrational modes and uniaxial stress
Defects in semiconductors: role of modelling in characterisation.
Teaching Methods
Teaching Activities
| Category | Activity | Number | Length | Student Hours | Comment |
|---|---|---|---|---|---|
| Scheduled Learning And Teaching Activities | Lecture | 4 | 3:00 | 12:00 | Computer Workshops |
| Guided Independent Study | Assessment preparation and completion | 58 | 1:00 | 58:00 | Completion of in course assignments/ examination revision |
| Scheduled Learning And Teaching Activities | Lecture | 24 | 1:00 | 24:00 | Formal Lectures |
| Guided Independent Study | Skills practice | 6 | 3:00 | 18:00 | Independent practice of online computing material |
| Guided Independent Study | Independent study | 88 | 1:00 | 88:00 | Preparation time for lectures, background reading, coursework review |
| Total | 200:00 |
Teaching Rationale And Relationship
The teaching methods are appropriate to allow students to develop a wide range of skills, from understanding basic concepts and facts to higher-order thinking. Lectures are used for the delivery of theory and explanation of methods, illustrated with examples, and for giving general feedback on marked work.
Assessment Methods
The format of resits will be determined by the Board of Examiners
Exams
| Description | Length | Semester | When Set | Percentage | Comment |
|---|---|---|---|---|---|
| Written Examination | 90 | 1 | A | 50 | N/A |
Other Assessment
| Description | Semester | When Set | Percentage | Comment |
|---|---|---|---|---|
| Prob solv exercises | 2 | M | 50 | Problem-solving exercises assessment |
Formative Assessments
Formative Assessment is an assessment which develops your skills in being assessed, allows for you to receive feedback, and prepares you for being assessed. However, it does not count to your final mark.
| Description | Semester | When Set | Comment |
|---|---|---|---|
| Prob solv exercises | 2 | M | Draft submission for section of coursework |
Assessment Rationale And Relationship
A substantial formal unseen examination is appropriate for the assessment of the material in this module. The format of the examination will enable students to reliably demonstrate their own knowledge, understanding and application of learning outcomes. The assurance of academic integrity forms a necessary part of programme accreditation.
Examination problems may require a synthesis of concepts and strategies from different sections, while they may have more than one ways for solution. The examination time allows the students to test different strategies, work out examples and gather evidence for deciding on an effective strategy, while carefully articulating their ideas and explicitly citing the theory they are using.
The coursework assignments allow the students to develop their problem solving techniques, to practise the methods learnt in the module, to assess their progress and to receive feedback; these assessments have a secondary formative purpose as well as their primary summative purpose.
Reading Lists
Timetable
- Timetable Website: www.ncl.ac.uk/timetable/
- PHY8045's Timetable