Simple, accurate, and efficient implementation of 1-electron atomic time-dependent Schrödinger equation in spherical coordinates
dc.bibliographicCitation.firstPage | 153 | |
dc.bibliographicCitation.journalTitle | Computer Physics Communications | eng |
dc.bibliographicCitation.lastPage | 169 | |
dc.bibliographicCitation.volume | 199 | |
dc.contributor.author | Patchkovskii, Serguei | |
dc.contributor.author | Müller, Harm Geert | |
dc.date.accessioned | 2022-05-19T04:59:42Z | |
dc.date.available | 2022-05-19T04:59:42Z | |
dc.date.issued | 2015 | |
dc.description.abstract | Modelling atomic processes in intense laser fields often relies on solving the time-dependent Schrödinger equation (TDSE). For processes involving ionisation, such as above-threshold ionisation (ATI) and high-harmonic generation (HHG), this is a formidable task even if only one electron is active. Several powerful ideas for efficient implementation of atomic TDSE were introduced by H.G. Muller some time ago (Muller, 1999), including: separation of Hamiltonian terms into tri-diagonal parts; implicit representation of the spatial derivatives; and use of a rotating reference frame. Here, we extend these techniques to allow for non-uniform radial grids, arbitrary laser field polarisation, and non-Hermitian terms in the Hamiltonian due to the implicit form of the derivatives (previously neglected). We implement the resulting propagator in a parallel Fortran program, adapted for multi-core execution. Cost of TDSE propagation scales linearly with the problem size, enabling full-dimensional calculations of strong-field ATI and HHG spectra for arbitrary field polarisations on a standard desktop PC. | eng |
dc.description.version | publishedVersion | eng |
dc.identifier.uri | https://oa.tib.eu/renate/handle/123456789/9010 | |
dc.identifier.uri | https://doi.org/10.34657/8048 | |
dc.language.iso | eng | |
dc.publisher | Amsterdam : North Holland Publ. Co. | |
dc.relation.doi | https://doi.org/10.1016/j.cpc.2015.10.014 | |
dc.relation.essn | 1879-2944 | |
dc.rights.license | CC BY 4.0 Unported | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.subject.ddc | 530 | |
dc.subject.ddc | 004 | |
dc.subject.other | Implicit derivative operators | eng |
dc.subject.other | Linear scaling | eng |
dc.subject.other | Muller's split propagator | eng |
dc.subject.other | Non-Hermitian representation | eng |
dc.subject.other | Strong laser fields | eng |
dc.subject.other | Time-dependent Schrödinger equation | eng |
dc.title | Simple, accurate, and efficient implementation of 1-electron atomic time-dependent Schrödinger equation in spherical coordinates | eng |
dc.type | Article | eng |
dc.type | Text | eng |
tib.accessRights | openAccess | |
wgl.contributor | MBI | |
wgl.subject | Informatik | |
wgl.subject | Physik | |
wgl.type | Zeitschriftenartikel |
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