Atomistic computer modeling of materials

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.

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

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

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

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

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.

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

Don't show me this again

This is one of over 2,200 courses on OCW. Find materials for this course in the pages linked along the left.

MIT OpenCourseWare is a free & open publication of material from thousands of MIT courses, covering the entire MIT curriculum.

No enrollment or registration. Freely browse and use OCW materials at your own pace. There's no signup, and no start or end dates.

Knowledge is your reward. Use OCW to guide your own life-long learning, or to teach others. We don't offer credit or certification for using OCW.

Made for sharing. Download files for later. Send to friends and colleagues. Modify, remix, and reuse (just remember to cite OCW as the source.)

Learn more at Get Started with MIT OpenCourseWare