dc.date.accessioned | 2024-02-12T17:49:10Z | |
dc.date.available | 2024-02-12T17:49:10Z | |
dc.date.created | 2023-11-23T16:36:05Z | |
dc.date.issued | 2023 | |
dc.identifier.citation | Aurbakken, Einar Ofstad, Benedicte Kristiansen, Håkon Emil Schøyen, Øyvind Sigmundson Kvaal, Simen Sørensen, Lasse Kragh Lindh, Roland Pedersen, Thomas Bondo . Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions. Physical Review A (PRA). 2023 | |
dc.identifier.uri | http://hdl.handle.net/10852/107916 | |
dc.description.abstract | Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding multipole expansions, a computationally viable expression for the spectral response function is derived from the minimal-coupling Hamiltonian of an electronic system interacting with one or more laser pulses described by a source-free, enveloped electromagnetic vector potential. With a fixed-basis expansion of the electronic wave function, the computational cost of simulations of laser-driven electron dynamics beyond the dipole approximation is the same as simulations adopting the dipole approximation. We illustrate the theory by time-dependent configuration interaction and coupled-cluster simulations of core-level absorption and circular dichroism spectra. | |
dc.description.abstract | Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions | |
dc.language | EN | |
dc.publisher | American Physical Society | |
dc.title | Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions | |
dc.title.alternative | ENEngelskEnglishTransient spectroscopy from time-dependent electronic-structure theory without multipole expansions | |
dc.type | Journal article | |
dc.creator.author | Aurbakken, Einar | |
dc.creator.author | Ofstad, Benedicte | |
dc.creator.author | Kristiansen, Håkon Emil | |
dc.creator.author | Schøyen, Øyvind Sigmundson | |
dc.creator.author | Kvaal, Simen | |
dc.creator.author | Sørensen, Lasse Kragh | |
dc.creator.author | Lindh, Roland | |
dc.creator.author | Pedersen, Thomas Bondo | |
cristin.unitcode | 185,15,12,59 | |
cristin.unitname | Teoretisk kjemi | |
cristin.ispublished | false | |
cristin.fulltext | postprint | |
cristin.qualitycode | 2 | |
dc.identifier.cristin | 2201282 | |
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=Physical Review A (PRA)&rft.volume=&rft.spage=&rft.date=2023 | |
dc.identifier.jtitle | Physical Review A (PRA) | |
dc.identifier.volume | 109 | |
dc.identifier.issue | 1 | |
dc.identifier.doi | https://doi.org/10.1103/PhysRevA.109.013109 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 2469-9926 | |
dc.type.version | AcceptedVersion | |
cristin.articleid | 013109 | |
dc.relation.project | VETENSKAPSRÅDET/2020-03182 | |
dc.relation.project | NFR/262695 | |
dc.relation.project | SIGMA2/NN4654K | |
dc.relation.project | CAS/Attosecond quantum dynamics beyond Born-Oppenheimer | |