Interatomic Potentials

Shell-Core Model (Dick and Overhauser)

• Accounts for polarization effects
• ions are described as a massless chartged shell bound to a massive core by a spring.
• The interatomic potential acts between the shells.
• Columb interaction between core and the shell

Rigid Ion Model

Ions are considered massive point charges

MD simulations with this model are faster because shell motion is absent. (How important is shell motion important?)