In this lecture we remind ourselves what a pair distribution function is, how to compute it, and why it is so important in simulations. Then, we revisit potentials and go into more detail including examples of typical functional forms, relative energy scales, and what to keep in mind when developing or using a potential.

Researchers should cite this work as follows:

• Jeffrey C Grossman, Elif Ertekin (2008), "Computational Nanoscience, Lecture 6: Pair Distribution Function and More on Potentials," https://nanohub.org/resources/4039.

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1. computational materials science
2. computational science/engineering
3. molecular dynamics (MD)