Exponential propagators for the Schrodinger equation with a time-dependent potential
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Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7037
comunitat-uji-handle3:10234/8635
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Título
Exponential propagators for the Schrodinger equation with a time-dependent potentialFecha de publicación
2018-06Editor
AIP PublishingCita bibliográfica
BADER, Philipp; BLANES, Sergio; KOPYLOV, Nikita. Exponential propagators for the Schrödinger equation with a time-dependent potential.The Journal of Chemical Physics 148, 244109 (2018); doi: 10.1063/1.5036838Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
https://aip.scitation.org/doi/10.1063/1.5036838Versión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
We consider the numerical integration of the Schrödinger 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 ... [+]
We consider the numerical integration of the Schrödinger 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 the 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 similar 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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- MAT_Articles [769]