Illinois PHYS 466, Lecture 5: Interatomic Potentials

By David M. Ceperley

University of Illinois at Urbana-Champaign

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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)!


  • 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?


These notes were uploaded and breezed by Omar Sobh

Cite this work

Researchers should cite this work as follows:

  • David M. Ceperley (2009), "Illinois PHYS 466, Lecture 5: Interatomic Potentials,"

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