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PHY8045 : Quantum Modelling of Molecules, Solids & Nanostructures

  • Offered for Year: 2023/24
  • Module Leader(s): Professor Patrick Briddon
  • Lecturer: Dr Mark Rayson, Dr Jon Goss
  • Owning School: Mathematics, Statistics and Physics
  • Teaching Location: Newcastle City Campus
Semester 1 Credit Value: 10
Semester 2 Credit Value: 10
ECTS Credits: 10.0


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.

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 ActivitiesLecture43:0012:00Computer Workshops
Guided Independent StudyAssessment preparation and completion581:0058:00Completion of in course assignments/ examination revision
Scheduled Learning And Teaching ActivitiesLecture241:0024:00Formal Lectures
Guided Independent StudySkills practice63:0018:00Independent practice of online computing material
Guided Independent StudyIndependent study881:0088:00Preparation time for lectures, background reading, coursework review
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

Description Length Semester When Set Percentage Comment
Written Examination901A50N/A
Other Assessment
Description Semester When Set Percentage Comment
Prob solv exercises2M50Problem-solving exercises assessment
Formative Assessments
Description Semester When Set Comment
Prob solv exercises1MDraft 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