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Relativistic time-dependent configuration-interaction singles method
Stockholms universitet, Naturvetenskapliga fakulteten, Fysikum. Lund University, Sweden.
Stockholms universitet, Naturvetenskapliga fakulteten, Fysikum.ORCID-id: 0000-0002-7875-0544
Stockholms universitet, Naturvetenskapliga fakulteten, Fysikum.ORCID-id: 0000-0003-3444-1317
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Antal upphovsmän: 52022 (Engelska)Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information, ISSN 2469-9926, E-ISSN 2469-9934, Vol. 105, nr 1, artikel-id 012802Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

In this work, a derivation and implementation of the relativistic time-dependent configuration-interaction singles (RTDCIS) method is presented. Various observables for krypton and xenon atoms obtained by RTDCIS are compared with experimental data and alternative relativistic calculations. This includes energies of occupied orbitals in the Dirac-Fock ground state, Rydberg state energies, Fano resonances, and photoionization cross sections. Diagrammatic many-body perturbation theory, based on the relativistic random phase approximation, is used as a benchmark with excellent agreement between RTDCIS reported at the Tamm-Dancoff level. Results from RTDCIS are computed in the length gauge, where the negative energy states can be omitted with acceptable loss of accuracy. A complex absorbing potential, that is used to remove photoelectrons far from the ion, is implemented as a scalar potential and validated for RTDCIS. The RTDCIS methodology presented here opens for future studies of strong-field processes, such as attosecond transient absorption and high-order harmonic generation, with electron and hole spin dynamics and other relativistic effects described by first principles via the Dirac equation.

Ort, förlag, år, upplaga, sidor
2022. Vol. 105, nr 1, artikel-id 012802
Nationell ämneskategori
Atom- och molekylfysik och optik
Identifikatorer
URN: urn:nbn:se:su:diva-204030DOI: 10.1103/PhysRevA.105.012802ISI: 000771583600007Scopus ID: 2-s2.0-85122561115OAI: oai:DiVA.org:su-204030DiVA, id: diva2:1652463
Tillgänglig från: 2022-04-19 Skapad: 2022-04-19 Senast uppdaterad: 2022-11-14Bibliografiskt granskad

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Förlagets fulltextScopusarXiv:2110.14059

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Vinbladh, JimmyLjungdahl, AntonLindroth, Eva

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Physical Review A: covering atomic, molecular, and optical physics and quantum information
Atom- och molekylfysik och optik

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