Defining the interatomic potential¶

In exaStamp, the interatomic potential or force field to be user during the simulation is simply defined by the compute_force operator. This operator is by definition a list of operators associated to a single or multiple instances of interatomic potentials. See a generic usage example below.

# Single potential
compute_force: potential_1
compute_force:
  - potential_1

# Multiple potentials
compute_force: [ potential_1, potential_2, potential_1 ]
compute_force:
  - potential_1
  - potential_2
  - potential_3

where potential_1, potential_2 and potential_3 can be different interatomic potentials or any operator that affects the atomic forces such as a Langevin thermostat for example.

Below are links (you can also access them using the left table of contents) to all types of interatomic potentials available in the code:

• Pair Potentials
• Embedded Atom Model (EAM)
• Modified EAM
• Reactive potentials
• Machine Learning Interatomic potentials (MLIP)
• Electrostatic potentials
• Intramolecular potentials