- Illinois PHYS 466, Lecture 4: Molecular Dynamics
- Illinois PHYS 466, Lecture 3: Basics of Statistical Mechanics
- Illinois PHYS 466, Lecture 1: Introduction
- Illinois PHYS 466, Lecture 19: The Ising Model
- Illinois PHYS 466, Lecture 10: Sampling
- Illinois PHYS 466, Lecture 17: Simulation of Polymers
- MSE 597G Lecture 5: Interatomic potentials II
- Illinois PHYS 466, Lecture 16: Free Energies from Simulations
- Illinois MatSE 280 Introduction to Engineering Materials, Lecture 2: Atomic Structure and Interatomic Bonding
- Illinois PHYS 466, Lecture 8: Temperature and Pressure Controls
- 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?
Researchers should cite this work as follows:
David M. Ceperley (2009), "Illinois PHYS 466, Lecture 5: Interatomic Potentials," https://nanohub.org/resources/6294.