Interatomic Potentials

• Before we can start a simulation, we need the model!
• Interaction between atoms and molecules is determined by quantum mechanics
• But we don’t know V(R)!

Content:

• The electronic-structure problem
• Born-Oppenheimer (1927) Approximation
• Semi-empirical potentials
• Atom-Atom potentials
• Atomic systems
• Lennard-Jones (2-body) potential
• LJ Force Computation
• Morse potential
• Various Other Empirical Potentials
• Fit for a Born potential
• Failure of pair potentials
• Metallic potentials
• Silicon potential
• Hydrocarbon potential
• Water potentials
• Problems with potentials
• Which approach to use?

Researchers should cite this work as follows:

• David M. Ceperley (2009), "Illinois PHYS 466, Lecture 5: Interatomic Potentials," http://nanohub.org/resources/6294.

  BibTex | EndNote

1. course lecture
2. Illinois
3. material properties
4. materials
5. material science