Charge nonconservation of molecular devices in the presence of a nonlocal potential

Abstract

In the presence of a nonlocal potential in molecular device systems, generally the charge conservation cannot be satisfied, and in literatures the modifications of the conventional definition of current were given to solve this problem. We demonstrate that, however, the nonconservation is not due to the invalidation of the conventional definition of current, but originates respectively from the improper approximations to electron-electron interactions and the inappropriate definition of current using pseudo wave functions in pseudopotential implementations. In this work, we propose a nonlocal-potential formulation of the interactions to fulfill the charge conservation and also give a discussion about the calculation of current when the pseudopotential is involved. As an example of application of our formulation, we further present the calculated results of a double-barrier model.