PHY8035 : Quantum Modelling of Molecules, Solids and Nanostructures

Semester 1 Credit Value: 15
ECTS Credits: 8.0


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.

Teaching Methods

Teaching Activities
Category Activity Number Length Student Hours Comment
Guided Independent StudyAssessment preparation and completion120:0020:00Problem Solving Exercises
Guided Independent StudyAssessment preparation and completion121:0012:00Revision for final exam
Guided Independent StudyAssessment preparation and completion11:301:30Final Exam
Scheduled Learning And Teaching ActivitiesLecture43:0012:00Computer Practical
Scheduled Learning And Teaching ActivitiesLecture181:0018:00Formal Lectures
Guided Independent StudyProject work160:0060:00N/A
Scheduled Learning And Teaching ActivitiesDrop-in/surgery120:102:00Office hours
Guided Independent StudyIndependent study124:3024:30Reviewing 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.

Assessment Methods

The format of resits will be determined by the Board of Examiners

Description Length Semester When Set Percentage Comment
Written Examination901A50N/A
Other Assessment
Description Semester When Set Percentage Comment
Report1M50Reports 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. 4 reports equally weighted each under 1,000 words.

Reading Lists