Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory

Andreas S. Skeidsvoll, Torsha Moitra, Alice Balbi, Alexander C. Paul, Sonia Coriani, and Henrik Koch
Phys. Rev. A 105, 023103 – Published 4 February 2022
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Abstract

A time-dependent equation-of-motion coupled-cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-field processes in small molecules induced by ultrashort valence pump and core probe pulses. We assess the reliability of the procedure by comparing TD-EOM-CCSD absorption spectra to spectra obtained from the time-dependent coupled-cluster singles and doubles method, and observe that spectral features can be reproduced for several molecules, at much lower computational times. We discuss how multiphoton absorption and symmetry can be handled in the method, and general features of the core-valence separation projection technique. We also model the transient absorption of an attosecond x-ray probe pulse by the glycine molecule.

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  • Received 20 October 2021
  • Accepted 11 January 2022

DOI:https://doi.org/10.1103/PhysRevA.105.023103

©2022 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

Andreas S. Skeidsvoll1,*, Torsha Moitra2,*, Alice Balbi3, Alexander C. Paul1, Sonia Coriani2,1,†, and Henrik Koch1,3,‡

  • 1Department of Chemistry, Norwegian University of Science and Technology, NO-7491 Trondheim, Norway
  • 2Department of Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark
  • 3Scuola Normale Superiore, Piazza dei Cavalieri 7, IT-56126 Pisa, Italy

  • *These authors contributed equally to this work.
  • soco@kemi.dtu.dk
  • henrik.koch@sns.it

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Issue

Vol. 105, Iss. 2 — February 2022

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