PHY8035 : Quantum Modelling of Molecules, Solids and Nanostructures
- Offered for Year: 2019/20
- Module Leader(s): Professor Patrick Briddon
- Lecturer: Dr Jon Goss, Dr Mark Rayson
- Owning School: Mathematics, Statistics and Physics
- Teaching Location: Newcastle City Campus
|Semester 1 Credit Value:||15|
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.
Case studies of modelling will be chosen from:
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.
|Guided Independent Study||Assessment preparation and completion||1||20:00||20:00||Problem Solving Exercises|
|Guided Independent Study||Assessment preparation and completion||12||1:00||12:00||Revision for final exam|
|Guided Independent Study||Assessment preparation and completion||1||1:30||1:30||Final Exam|
|Scheduled Learning And Teaching Activities||Lecture||4||3:00||12:00||Computer Practical|
|Scheduled Learning And Teaching Activities||Lecture||18||1:00||18:00||Formal Lectures|
|Guided Independent Study||Project work||1||60:00||60:00||N/A|
|Scheduled Learning And Teaching Activities||Drop-in/surgery||12||0:10||2:00||Office hours|
|Guided Independent Study||Independent study||1||24:30||24:30||Reviewing lecture notes; background reading; tutorial sheets|
Teaching Rationale And Relationship
Lectures provide core material and guidance for further reading. Problem solving practice is provided through tutorials. Short projects enable the lecture material to be applied in a number of areas of contemporary interest using software currently used in research, also providing a bridge to current research projects. Office hours will provide an opportunity for more direct contact between individual students and the lecturer: a typical student might spend a total of one or two hours over the course of the module, either individually or as part of a group.
The format of resits will be determined by the Board of Examiners
|Report||1||M||50||Reports from four short computational studies|
Assessment Rationale And Relationship
The examination provides the opportunity for the student to demonstrate their understanding of the course material covering the theoretical methods underpinning the modelling. The computational studies assess ability to apply the techniques and assess the results critically. 3 reports equally weighted each under 1,000 words.