Dipole Moment of Migrating Charges

Dipole moment of a migrating system of classical charges. Set up a system of particles’ initial and final positions. Then calculate the system’s dipole moment change. The code contains a classical simulation of a defect’s (vacancy) migration with (Mulliken) charges obtained from DFT simulations of MgO.

Positions of the particles

Mg: Salmon pink, O: Red, Vacancy: Blue

Individual Atom Contributions to Dipole Moments Along Trajectorys

Same colour scheme as above

Dipole Moment Magnitude Along Trajectorys