Current Source in QW

[Simarcity]

Is it possible to somehow simulate an electron moving through a conductor in a molecular dynamic simulation? Essentially, is it possible to simulate a current source in quantumwise? If not, is there anyway that this can be done via an extension or a script?

[Yue-Wen Fang]

For the first question, I think it's not possible in a direct way! Generally, molecular dynamics (MD) simulations are used to describe the ions' motions by using the Newton's Second Law. As for the electrons' transport (not "moving")  behaviors can be resolved  by density functional theory within the non-equilibrium Green's function formalism in ATK.

[Jess Wellendorff]

Yue-Wen is right, molecular dynamics refers to simulating the dynamics of ions, not electrons. As for electrons, you can't really say where in real space it is at any given instant. We can calculate currents, current densities, etc, but we do cannot track a particular electron on it's way from one electrode to the other.