This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.

“Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to the field of nano device engineering. It is co-sponsored by the Intel Foundation and the Network for Computational Nanotechnology.

Researchers should cite this work as follows:

• Umesh V. Waghmare (2010), "Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II," https://nanohub.org/resources/9684.

  BibTex | EndNote

1. 1st principles
2. ab initio
3. computational materials science
4. course lecture
5. density functional theory (DFT)
6. Kohn-Sham
7. many body problem
8. materials science
9. molecular dynamics (MD)
10. Summer School
11. wavefunction