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dc.contributor.authorHauge, Eirill Strand
dc.contributor.authorKristiansen, Håkon Emil
dc.contributor.authorKonecny, Lukas
dc.contributor.authorKadek, Marius
dc.contributor.authorRepisky, Michal
dc.contributor.authorPedersen, Thomas Bondo
dc.date.accessioned2023-10-02T11:11:19Z
dc.date.available2023-10-02T11:11:19Z
dc.date.issued2023
dc.description.abstractWe present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require discrete Fourier transforms of the electric dipole moment. The spectral resolution is determined by the total propagation time, i.e. the trajectory length of the dipole moment, causing a high computational cost. Our developed method uses function fitting on shorter trajectories of the dipole moment, achieving arbitrary spectral resolution through extrapolation. Numerical testing shows that the fitting method can reproduce high-resolution spectra using short dipole trajectories. The method converges with as little as 100 a.u. dipole trajectories for some systems, though the difficulty converging increases with the spectral density. We also introduce an error estimate of the fit, reliably assessing its convergence and hence the quality of the approximated spectrum.en_US
dc.descriptionAccepted manuscript, submitted to Journal of Chemical Theory and Computation: <a href=https://pubs.acs.org/action/doSearch?AllField=Journal+of+Chemical+Theory+and+Computation>https://pubs.acs.org/action/doSearch?AllField=Journal+of+Chemical+Theory+and+Computation</a>.en_US
dc.identifier.citationHauge ES, Kristiansen H, Konecny L, Kadek M, Repisky M, Pedersen TB. Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory. Journal of Chemical Theory and Computation. 2023en_US
dc.identifier.cristinIDFRIDAID 2180685
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.urihttps://hdl.handle.net/10037/31353
dc.language.isoengen_US
dc.relation.journalJournal of Chemical Theory and Computation
dc.relation.projectIDSenter for grunnforskning: Attosecond quantum dynamics beyond Born-Oppenheimeren_US
dc.relation.projectIDSigma2: NN4654Ken_US
dc.relation.projectIDEC/H2020: 945478en_US
dc.relation.projectIDNorges forskningsråd: 301864en_US
dc.relation.projectIDNorges forskningsråd: 314814en_US
dc.relation.projectIDNorges forskningsråd: 262695en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/945478/Norway/Slovak Academic and Scientific PROgramme for experienced researchers/SASPRO 2/en_US
dc.relation.urihttps://arxiv.org/abs/2307.01511
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2023 The Author(s)en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0en_US
dc.rightsAttribution 4.0 International (CC BY 4.0)en_US
dc.titleCost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theoryen_US
dc.type.versionacceptedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)