PHY8035 : Quantum Modelling of Molecules, Solids and Nanostructures - Undergraduate Study

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

Semesters

Semester 1 Credit Value:	15
ECTS Credits:	8.0

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.

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 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	Assessment preparation and completion	1	20:00	20:00	Problem Solving Exercises
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
Total				150:00

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

Exams

Description	Length	Semester	When Set	Percentage	Comment
Written Examination	90	1	A	50	N/A

Other Assessment

Description	Semester	When Set	Percentage	Comment
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.

Reading Lists

PHY8035's Reading List

Timetable

Timetable Website: www.ncl.ac.uk/timetable/
PHY8035's Timetable

Module