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arxiv: 1804.07103 · v1 · pith:PSUZ3EOVnew · submitted 2018-04-19 · 🧮 math.NA · cs.NA

Exponential propagators for the Schr\"odinger equation with a time-dependent potential

classification 🧮 math.NA cs.NA
keywords propagatorstime-dependentexponentialequationhamiltoniansnumericalodingerperformance
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We consider the numerical integration of the Schr\"odinger equation with a time-dependent Hamiltonian given as the sum of the kinetic energy and a time-dependent potential. Commutator-free (CF) propagators are exponential propagators that have shown to be highly efficient for general time-dependent Hamiltonians. We propose new CF propagators that are tailored for Hamiltonians of said structure, showing a considerably improved performance. We obtain new fourth- and sixth-order CF propagators as well as a novel sixth-order propagator that incorporates a double commutator that only depends on coordinates, so this term can be considered as cost-free. The algorithms require the computation of the action of exponentials on a vector similarly to the well known exponential midpoint propagator, and this is carried out using the Lanczos method. We illustrate the performance of the new methods on several numerical examples.

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