dc.date.accessioned | 2023-11-08T17:11:33Z | |
dc.date.available | 2023-11-08T17:11:33Z | |
dc.date.created | 2023-10-01T14:09:05Z | |
dc.date.issued | 2023 | |
dc.identifier.citation | Hauge, Eirill Strand Kristiansen, Håkon Emil Konecny, Lukas Kadek, Marius Repisky, Michal Pedersen, Thomas Bondo . 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. 2023 | |
dc.identifier.uri | http://hdl.handle.net/10852/105700 | |
dc.description.abstract | We 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. | |
dc.description.abstract | Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory | |
dc.language | EN | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory | |
dc.title.alternative | ENEngelskEnglishCost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory | |
dc.type | Journal article | |
dc.creator.author | Hauge, Eirill Strand | |
dc.creator.author | Kristiansen, Håkon Emil | |
dc.creator.author | Konecny, Lukas | |
dc.creator.author | Kadek, Marius | |
dc.creator.author | Repisky, Michal | |
dc.creator.author | Pedersen, Thomas Bondo | |
cristin.unitcode | 185,15,29,30 | |
cristin.unitname | Seksjon for fysiologi og cellebiologi | |
cristin.ispublished | false | |
cristin.fulltext | postprint | |
cristin.qualitycode | 2 | |
dc.identifier.cristin | 2180685 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Chemical Theory and Computation&rft.volume=&rft.spage=&rft.date=2023 | |
dc.identifier.jtitle | Journal of Chemical Theory and Computation | |
dc.identifier.doi | https://doi.org/10.1021/acs.jctc.3c00727 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 1549-9618 | |
dc.type.version | PublishedVersion | |
dc.relation.project | CAS/Attosecond quantum dynamics beyond Born-Oppenheimer | |
dc.relation.project | SIGMA2/NN4654K | |
dc.relation.project | EC/H2020/945478 | |
dc.relation.project | NFR/301864 | |
dc.relation.project | NFR/314814 | |
dc.relation.project | NFR/262695 | |