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Our goal is to calculate the electrostatic forces on an atom so that we can simulate the manner in which it will move. The electrostatic component of the force between charged particles (atoms) is predicted by Coulomb's law3. Using this law, it is possible to calculate the electrostatic force at a given instant for all particles in the system. If this is done, it will produce an accurate representation of the electrostatic forces, but unfortunately the computations involved render the problem intractable for large systems. The goal of our work was to implement another way of describing the electrostatic interactions in the system, which is still relatively accurate, but is computationally feasible.
Thomas G Dimiduk