Computational Materials Science

3.0 credits · Graduate

This course provides students with an introduction to state-of-the-art computational methods in materials research with an emphasis on the atomic-scale and hands-on modeling using supercomputers. The course will focus primarily on first- principles quantum mechanical techniques (Density Functional Theory) for modeling extended (periodic) materials and properties, including electronic structure, vibrational properties, elastic properties, defects, surfaces, and interfaces. An important aspect of the course is the ‘hands-on’ lab component, in which students learn to set up, run and analyze the results of their calculations in a real high-performance computing environment as part of four project- based, multi-week homework assignments. Familiarity with the Schrödinger equation and basic quantum mechanics would be useful. Familiarity with a programming and/or scripting language would be helpful but not required.