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Manifestly gauge invariant discretizations of the Schrödinger equation

Grid-based discretizations of the time dependent Schrödinger equation coupled to an external magnetic field are converted to manifest gauge invariant discretizations. This is done using generalizations of ideas used in classical lattice gauge theory, and the process defined is applicable to a large class of discretized differential operators. In particular, popular discretizations such as pseudospectral discretizations using the fast Fourier transform can be transformed to gauge invariant schemes. Also generic gauge invariant versions of generic time integration methods are considered, enabling completely gauge invariant calculations of the time dependent Schrödinger equation. Numerical examples illuminating the differences between a gauge invariant discretization and conventional discretization procedures are also presented.