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Exponential propagators for the Schrodinger equation with a time-dependent potential
dc.contributor.author | Bader, Philipp | |
dc.contributor.author | Blanes, Sergio | |
dc.contributor.author | Kopylov, Nikita | |
dc.date.accessioned | 2018-09-05T10:43:09Z | |
dc.date.available | 2018-09-05T10:43:09Z | |
dc.date.issued | 2018-06 | |
dc.identifier.citation | 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: 10.1063/1.5036838 | ca_CA |
dc.identifier.uri | http://hdl.handle.net/10234/175969 | |
dc.description.abstract | 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. | ca_CA |
dc.format.extent | 8 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | AIP Publishing | ca_CA |
dc.rights | © 2018 AIP Publishing | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | error correction | ca_CA |
dc.subject | enzyme kinetics | ca_CA |
dc.subject | Schroedinger equations | ca_CA |
dc.subject | numerical modeling | ca_CA |
dc.subject | numerical solutions | ca_CA |
dc.subject | numerical linear algebra | ca_CA |
dc.title | Exponential propagators for the Schrodinger equation with a time-dependent potential | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1063/1.5036838 | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | https://aip.scitation.org/doi/10.1063/1.5036838 | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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