Amplitude flux, probability flux, and gauge invariance in the finite volume scheme for the Schrödinger equation

Abstract

The time-dependent Schrödinger equation can be put in a probability conserving, gauge invariant form, on arbitrary structured grids via finite volume discretization. The gauge terms in the discrete system cancel with a portion of the amplitude flux to produce abbreviated flux functions. The resulting time translation operator is strictly unitary, and is compatible with an efficient operator splitting scheme that allows for multi-dimensional simulation with complex grid geometries. Moreover, the abbreviated amplitude flux is necessary to the construction of a conservative probability current. This construction turns out to be important when computing Bohmian trajectories in multi-dimensions. Bohmian trajectories are useful in the interpretation of quantum mechanical phenomena such as tunneling ionization, and provide a bridge between quantum and classical regimes.