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

DOI10.1063/1.5036838arXiv1804.07103WikidataQ89362865 ScholiaQ89362865MaRDI QIDQ6300547FDOQ6300547

P. Bader, Sergio Blanes, Nikita Kopylov

Publication date: 19 April 2018

Abstract: 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.

Mathematics Subject Classification ID

Numerical methods for initial value problems involving ordinary differential equations (65L05) Applications to the sciences (65Z05)

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