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*, Henrik Koch*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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.
Original languageEnglish
Article number023103
JournalPhysical Review A
Volume105
Issue number2
Number of pages15
ISSN2469-9926
DOIs
Publication statusPublished - 2022

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