Pair potential - 1412chen/potentialPack GitHub Wiki
- Harmonic bond potential
- Lennard-Jones potential
- Buckingham potential
- Morse potential
- Stillinger-Weber potential (pair term)
The pair potential is defined as:
where the rij is the distance between atom i and atom j.
The force acting on atom i and j are:
in the above relation,
finally,
The hessian matrix between atom i and atom j is:
where
finally,
Harmonic bond potential is defined as:
The first derivative of harmonic bond potential is:
The second derivative of harmonic bond potential is:
Lennard-Jones potential is defined as:
The first derivative of Lennard-Jones potential is:
The second derivative of Lennard-Jones potential is:
Buckingham potential is defined as:
The first derivative of Buckingham potential is:
The second derivative of Buckingham potential is:
Morse potential is defined as:
The first derivative of Morse potential is:
The second derivative of Morse potential is:
