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Module

PHY8045 : Quantum Modelling of Molecules, Solids & Nanostructures

  • Offered for Year: 2020/21
  • Module Leader(s): Professor Patrick Briddon
  • Lecturer: Dr Mark Rayson, Dr Jon Goss
  • Owning School: Mathematics, Statistics and Physics
  • Teaching Location: Newcastle City Campus
Semesters
Semester 1 Credit Value: 10
Semester 2 Credit Value: 10
ECTS Credits: 10.0

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 include:

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

Please note that module leaders are reviewing the module teaching and assessment methods for Semester 2 modules, in light of the Covid-19 restrictions. There may also be a few further changes to Semester 1 modules. Final information will be available by the end of August 2020 in for Semester 1 modules and the end of October 2020 for Semester 2 modules.

Teaching Activities
Category Activity Number Length Student Hours Comment
Structured Guided LearningLecture materials721:0072:00Non-Synchronous Activities
Guided Independent StudyAssessment preparation and completion401:0040:00Computational work, preparation for exam and exam
Scheduled Learning And Teaching ActivitiesLecture91:009:00Present in Person (S2)
Scheduled Learning And Teaching ActivitiesSmall group teaching181:0018:00Synchronous On-Line Material
Structured Guided LearningStructured non-synchronous discussion181:0018:00N/A
Scheduled Learning And Teaching ActivitiesDrop-in/surgery41:004:00Synchronous Office Hour or Discussion Board Activity
Guided Independent StudyIndependent study391:0039:00N/A
Total200:00
Teaching Rationale And Relationship

Non-synchronous online materials are used for the delivery of theory and explanation of methods, illustrated with examples, and for giving general feedback on assessed work. Present-in-person and synchronous online sessions are used to help develop the students’ abilities at applying the theory to solving problems and to identify and resolve specific queries raised by students, and to allow students to receive individual feedback on marked work. Students who cannot attend a present-in-person session will be provided with an alternative activity allowing them to access the learning outcomes of that session. In addition, office hours/discussion board activity 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.

Alternative will be offered to students unable to present in person due to the prevailing C-19 circumstances.

Student’s should consult their individual timetable for up-to-date delivery information.

Assessment Methods

Please note that module leaders are reviewing the module teaching and assessment methods for Semester 2 modules, in light of the Covid-19 restrictions. There may also be a few further changes to Semester 1 modules. Final information will be available by the end of August 2020 in for Semester 1 modules and the end of October 2020 for Semester 2 modules.

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

Exams
Description Length Semester When Set Percentage Comment
Written Examination1202A50Alternative assessment - class test
Other Assessment
Description Semester When Set Percentage Comment
Written exercise1M50Online submission of outcomes of computational exercises
Formative Assessments
Description Semester When Set Comment
Computer assessment1MIntegrated formative assessment
Assessment Rationale And Relationship

Semester 1 delivery and activity is based upon computational methods and calculations performed using HPC. The assessment takes the form of both cohort and individualised exercises to demonstrate the ability to apply the knowledge to a practical calculation, and to demonstrate critical understanding of the outcomes. Formative assessment is integrated with the delivery via activities including VLE quizzes and Numbas. A substantial formal examination is appropriate for the assessment of the material in the semester 2 component of this module.

Reading Lists

Timetable