Computational Methods in Materials Science (NANO*3600)

Code and section: NANO*3600*01

Term: Fall 2010

Instructor: Robert Wickham


Course Information


Rob Wickham
MacN 448
(519) 824-4120 × 53704

Office Hours

Mondays, 1:30 pm – 2:30 pm
Tuesdays 1:30 pm – 2:30 pm


Mondays, Wednesdays, and Fridays
2:30 pm – 3:20 pm
AXEL 028

First Lecture

Friday, September 10th


11:30 am – 2:20 pm
SCIE 1303

First Lab

Thursday, September 16th

Required text

An Introduction to Computer Simulation Methods: Applications to Physical Systems 3rd ed., by Gould, Tobochnik, and Christian (Pearson, 2007).

Online resources

  • Example of a Java Tutorial:
  • Open Source Physics Library: (under Programming)
  • Physics and Astronomy Educational Resources:


This course is lab-centered. Thus assignments, which will be due weekly, will be closely related to activities in the lab.

Assessment Weight
Assignments and Labs 50%
Term Tests (2) 20%
Final Exam 30%

Term test dates

Friday, October 15th, in class.
Friday, November 19th, in class.

Exam date

Monday, December 13th, 7–9 pm, place TBA
(A medical certificate is required if the exam is missed.)

Course Topics

Computer simulation now ranks with experiment and analytical theory as a key mode of scientific inquiry. This is clearly evident in the case of nanostructured materials, where simulation has lead to a greater fundamental understanding of materials structure, properties and design. The primary aim of this course is to enable students to begin to answer materials science questions using numerical methods, and to interpret the results of simulation.

A particular emphasis will be to develop students’ skills in reformulating physical problems as appropriate computer algorithms. Widely-used simulation tools and numerical methods, such as molecular dynamics, Fourier transforms, random processes, Monte Carlo techniques and the simulation of complex systems, will be covered. By applying these tools to specific physical problems, in a hands-on discovery mode, it is hoped that students’ understanding of the physics will be enhanced. Indeed, this course will be lab-centered, and lectures and assignments will be closely related to the lab experience. This course assumes no background in programming; programming skills will be developed as the course progresses.

  1. Tools for Doing Simulations, Chs. 1 - 3
  2. Random Processes, Ch. 7
  3. The Dynamics of Many-Particle Systems, Ch. 8
  4. Normal Modes and Waves, Ch. 9
  5. Complex Systems, Ch. 14
  6. Monte Carlo Simulations of Thermal Systems, Chs. 11 and 15

Course Policies

Working with others

Students may discuss problems and algorithms amongst themselves but their written solutions (and codes) must not be shared with anyone. This would be an example of plagiarism.

Plagiarism is the act of appropriating the “...composition of another, or parts or passages of his [or her] writings, or the ideas or language of the same, and passing them off as the product of one’s own mind...” (Black’s Law Dictionary). A student found to have plagiarized will receive zero for the work concerned. Collaborators shown to be culpable will be subject to the same penalties.

Course and Instructor evaluation

The Department of Physics requires student assessment of all courses taught by the Department. These assessments provide essential feedback to faculty on their teaching by identifying both strengths and possible areas of improvement. In addition, annual student assessment of teaching provides part of the information used by the Department Tenure and Promotion Committee in evaluating the faculty member’s contribution in the area of teaching.

The Department’s teaching evaluation questionnaire invites student response both through numerically quantifiable data, and written student comments. In conformity with University of Guelph Faculty Policy, the Department Tenure and Promotions Committee only considers comments signed by students (choosing “I agree” in question 14). Your instructor will see all signed and unsigned comments after final grades are submitted. Written student comments may also be used in support of a nomination for internal and external teaching awards.

NOTE: No information will be passed on to the instructor until after the final grades have been submitted.