This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

Alejandro Strachan is an Assistant Professor of Materials Engineering at Purdue University. He got his doctoral degree in Physics from the University of Buenos Aires, Argentina. Before joining Purdue, Prof. Strachan was a staff member at Los Alamos National Laboratory and worked at the California Institute of Technology. Prof. Strachan’s research focuses on developing and validating computational methodologies aimed at predicting the behavior of materials from first principles and their application in technologically relevant areas where a molecular-level understanding is lacking and can help solve outstanding problems. Areas of interest include: active and energetic materials, mechanical properties of nanoscale or nano-structured materials, and computational materials design.

“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:

• Alejandro Strachan (2011), "Atomistic Material Science," https://nanohub.org/resources/11916.

  BibTex | EndNote

1. 1st principles
2. materials science
3. molecular dynamics (MD)
4. NCN Group - Simulation and Computational Science
5. Simulation
6. simulation and modeling
7. Summer School