This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results. It also describes current state-of-the-art interatomic potentials used to describe a wide range of materials and exemplifies the use of MD simulations with various applications.

Additional information including a lecture series on MD and online simulation tools at nanoHUB.org are also provided.

“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), "Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials," https://nanohub.org/resources/11918.

1. 1st principles
2. material science
3. MD simulations
4. molecular dynamics
5. Simulation
6. simulation and modeling
7. Summer School