MS4671: Introduction to Materials Simulation
| Academic Units | 3 |
| Semester | 2 |
| Pre-requisite(s) | MS1008; MS0003 |
| Co-requisite(s) | Nil |
Course Instructors
 Associate Professor Zhao Yang |
Course AIMS
The aim of this course is to introduce to year-4 students some of the most important computational modelling techniques for materials simulation, such as continuum methods, atomistic and molecular simulation methods, quantum mechanics methods, and machine learning techniques that include artificial neural networks.
Intended Learning Outcomes
By the end of this course, you (as a student) would be able to:
- Identify the utility of computational modelling as an essential aid to uncover the underlying physics of experimental studies.
- Explain various techniques of computational modelling of materials.
- Differentiate between the usage of the continuum Finite Element Method, the atomistic Molecular Dynamics simulation method, and the ab-Initio Density Functional Theory method.
- Explain the fundamentals of quantum physics and the necessity of moving beyond classical physics in the field of materials science.
Describe the applications of quantum physics to nanomaterials and macroscopic quantum materials.
Course Content
1. Why Model and Simulate?
- Why Model & Simulate
- Examples
- Advantages of simulations
- Theoretical analysis and order-of-magnitude estimates
2. Multiscale Modelling
- Length
- Time
- Energy/Temperature
• Process of simulation
1. Finite Element Method
- Application
- Limitation
- Process
2. Molecular Dynamics
- Procedure
- Software
- Applications
- Heat diffusion: 1D and 2D
- Particle Diffusion
- Exciton Diffusion
1. Introduction to Quantum Mechanics
- Notation in QM
- Eigenstate and Eigenvalue
- Schrödinger Equation
- Particle in a box
- Harmonic Oscillator
- Plane Waves
2. Tight Binding Model
- Direct and Reciprocal Lattice
- Principles
- Finite System Application
- Infinite Periodic System Application
3. Density Functional Theory (DFT)
- Principles
- Applications
1. Superconductors and quantum fluids
- BCS theory of superconductors
- High-temperature superconductors
- Quantum fluids
- Topological insulators
- Ligh-matter interaction
- Cavity material science
Reading and References
There is no single textbook for the course. The following books and resources will be used as references and if necessary, notes will be provided. More up-to-date relevant readings will be provided when they become available.