The class is aimed at beginning graduate students and will introduce a variety of methods used in different fields of materials science.


Two 90 minute lectures with some lectures replaced by a laboratory.

Five lab assignments approximately every two or three weeks.


Grading is based on the lab assignments. There are no exams.


There is no required book for the course. Following are some suggested reference works; additional references are provided in lecture.

Buy at Amazon Allen, M. P., and D. J. Tildesley. Computer Simulation of Liquids. New York, NY: Oxford University Press, 1989. ISBN: 9780198556459.

Buy at Amazon Frenkel, D., and B. Smit. Understanding Molecular Simulation. 2nd ed. San Diego, CA: Academic Press, 2001. ISBN: 9780122673511.

Buy at Amazon Jensen, F. Introduction to Computational Chemistry. New York, NY: John Wiley & Sons, 1998. ISBN: 9780471984252.

Buy at Amazon Kaxiras, E. Atomic and Electronic Structure of Solids. Cambridge, UK: Cambridge University Press, 2003. ISBN: 9780521523394.

Buy at Amazon Martin, R. Electronic Structure: Basic Theory and Practical Methods. Cambridge, UK: Cambridge University Press, 2004. ISBN: 9780521782852.

Buy at Amazon Phillips, R. Crystals Defects and Microstructures. Cambridge, UK: Cambridge University Press, 2001. ISBN: 9780521793575.

Buy at Amazon Thijssen, J. M. Computational Physics. Cambridge, UK: Cambridge University Press, 1999. ISBN: 9780521575881.

Simulation Software

Quantum-Espresso is GNU Open Source quantum mechanical simulation software, used in the Labs and to create some lecture materials.