Academics

Total Hours: 48

Credits: 3

Assessment: Course Paper

I. Course Overview

Computational materials simulation is a key branch of materials science, integrating condensed matter physics, materials physics, theoretical chemistry, mechanics, and computer science. It reveals structure–property relationships at the microscopic level and enables rational material design from atomic and molecular scales. This course introduces fundamentals, methods, and applications of materials computation and simulation. Combining lectures with student discussions and presentations, it builds foundational skills for graduate students in materials design and simulation.

II. Detailed Syllabus

1. Week 1 (3 hours): Introduction – Microscopic theory and simulation methods

2. Week 2 (3 hours): Electronic structure calculation (quantum mechanics)

3. Weeks 3–5 (3 hours each): Electronic structure calculation (density functional theory)

4. Week 6 (3 hours): Molecular mechanics (interaction potentials)

5. Weeks 7–8 (3 hours each): Molecular dynamics (ensembles, algorithms, response functions)

6. Week 9 (3 hours): Monte Carlo methods (sampling, statistics)

7. Weeks 10–11 (3 hours each): Quantum molecular dynamics (QMD, AIMD)

8. Weeks 12–13 (3 hours each): Multiscale simulation (coarse-graining, FEM)

9. Weeks 14–15 (3 hours each): Quantum computing for materials (algorithms, simulation)

10. Week 16 (3 hours): Review

III. Textbook

Lecture notes

VI. References

[1] R. Martin. Electronic Structure: Basic Theory and Practical Methods. Cambridge University Press, 2008.

[2] Allen & Tyldesley. Computer Simulation of Liquids. 2020.