This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite element modeling (e.g., OOF2), and materials selection. The course will familiarize students with a broad survey of software tools in computational materials science, scientific computing, and prioritize the physical principles underlying the software to confer an understanding of their applicability and limitations.

Professor Andrew Ferguson received an M.Eng. with first class honors in Chemical Engineering from Imperial College London in 2005, and a Ph.D. in Chemical and Biological Engineering from Princeton University in 2010. His doctoral work focused on the application and development of techniques for the nonlinear embedding of biomolecular simulation trajectories to systematically identify the fundamental dynamical motions, folding pathways, and role of solvent interaction. In 2010 he assumed a post-doctoral research position at MIT as a Ragon Fellow, where he applied statistical mechanical tools to develop data-driven models of HIV viral fitness landscapes. Andrew joined the faculty of the University of Illinois at Urbana-Champaign as Assistant Professor of Materials Science and Engineering in 2012.

Researchers should cite this work as follows:

• Andrew Ferguson (2015), "MSE 498 Lesson 7: DFT," https://nanohub.org/resources/22063.

  BibTex | EndNote

1. band structure
2. basis sets
3. Bloch states
4. Brilloinn zones
5. computational chemistry
6. computational science/engineering
7. crystals
8. density functional theory (DFT)
9. Illinois
10. materials
11. NanoBio Node at Illinois
12. Quantum ESPRESSO
13. reciprocal lattice