This module aims to introduce students to atomic-level simulation techniques for materials, focusing on the fundamental understanding of conductor, semiconductor and insulator with related computational methods; to equip students with skills in using software tools for materials design and analysis with desired properties, preparing them for research or industry roles in nanotechnology and computational materials science.
A. Apply quantum mechanics principles to simulate atomic interactions in materials. B. Understand band theory and its application to classify conductors, semiconductors, and insulators, including doping effects on band structures. C. Interpret density of states diagrams for electronic properties. D. Utilize non-equilibrium Green's function methods to compute electrical conductivity. E. Implement tight-binding methods for electronic structure calculations. F. Apply density functional theory (DFT) for predicting material properties. G. Perform practical simulations using DFT codes like OpenMX to compute band structures, density of states, and conductivity via non-equilibrium Green's functions.
The teaching philosophy of the module follows very much the philosophy of Syntegrative Education. This has meant that the teaching delivery pattern, which follows more intensive block teaching, allows more meaningful contribution from industry partners. This philosophy is carried through also in terms of assessment, with reduction on the use of exams and increase in coursework, especially problem-based assessments that are project focused. This module will be delivered through a combination of lectures, group discussions, case studies, and hands-on practical exercises etc. Lectures and group discussions are conducted using the Problem Based Learning paradigm focusing on student-centered learning, where they develop critical thinking and problem-solving skills to address open-ended problems that lacks a straightforward solution This module is taught with an emphasis on student learning through practice and by projects, facilitated by a module leader, and where appropriate, industrial mentors. Students can identify particular areas of learning needs or interests according to the available project(s). They will conduct independent research to gather information and resources to better define the problem. Progress towards the learning outcomes will be facilitated and monitored, where students are guided to progressively address the given problem through tasks. Independent learning will form an important aspect of the educational activities in this module. Case studies will be used to provide students with real-world examples of how the concepts and techniques covered in this module can be applied. Lab/Practical sessions will allow students to apply the techniques and tools acquired to solve real-world industry focused problems. Assessed primarily by a project, students shall gain practical experience in undertaking independent study and research on industry focused real-world problems.