Editing Molecular dynamics (section)

=== Semi-empirical potentials ===

[[Semi-empirical quantum chemistry methods|Semi-empirical]] potentials make use of the matrix representation from quantum mechanics. However, the values of the matrix elements are found through empirical formulae that estimate the degree of overlap of specific atomic orbitals. The matrix is then diagonalized to determine the occupancy of the different atomic orbitals, and empirical formulae are used once again to determine the energy contributions of the orbitals.

There are a wide variety of semi-empirical potentials, termed [[Tight binding (physics)|tight-binding]] potentials, which vary according to the atoms being modeled.