Syllabus
Year: AY2025/2026 Semester 2
Instructor: Asst. Prof. Zeyu Deng
Email: msedz@nus.edu.sg
L1: Wednesday 12:00 - 15:00 @ LT1 (MLE4217/5219)
Goals¶
Familiarize student with basic knowledge of modern computer architecture and working mechanism
Stimulate students’ interest in computational materials science and computational modelling
Familiarize student with knowledge of physical models for computational modelling
Teach students how to utilize materials informatics to solve real world problems
Provide students some overview of the cutting edge development of the computational materials science including machine learning potentials
Provide students basic knowledge to analyze manuscripts containing computational simulations
Organization¶
Three hours in person lecture per week including instructions and practicals.
Two assignments and two quizzes during the semester.
Two review sessions (one mid-term and one pre-final).
A final exam at the end of the semester.
Grading¶
Grading is based on the assignments and in class quizzes as well as a final exam. The breakdown is as follows:
Assignment 1: 20%
Assignment 2: 20%
Quiz 1: 10%
Quiz 2: 10%
Final Exam: 40%
Textbooks¶
This interactive textbook will serve as the textbook for this course. There is no other required book for the course. Following are some suggested reference works; additional references are provided in lecture.
Kaxiras, E. Atomic and Electronic Structure of Solids. Cambridge, UK: Cambridge University Press, 2003. ISBN: 9780521523394.
Frenkel, D., and B. Smit. Understanding Molecular Simulation. 2nd ed. San Diego, CA: Academic Press, 2001. ISBN: 9780122673511.
Martin, R. Electronic Structure: Basic Theory and Practical Methods. Cambridge, UK: Cambridge University Press, 2004. ISBN: 9780521782852.
Phillips, R. Crystals Defects and Microstructures. Cambridge, UK: Cambridge University Press, 2001. ISBN: 9780521793575.
Thijssen, J. M. Computational Physics. Cambridge, UK: Cambridge University Press, 1999. ISBN: 9780521575881.