- 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?
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