ASTRA: Transition-density-matrix approach to molecular ionization

Juan M. Randazzo, Carlos Marante, Siddhartha Chattopadhyay, Barry I. Schneider, Jeppe Olsen, Luca Argenti*

*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Abstract

We describe astra (attosecond transitions), a close-coupling approach to molecular ionization that uses many-body transition-density matrices between ionic states with arbitrary spin and symmetry, in combination with hybrid integrals between Gaussian and numerical orbitals, to efficiently evaluate photoionization observables. Within the transition-density-matrix approach, the evaluation of interchannel coupling is exact and does not depend on the size of the configuration-interaction space of the ions. Thanks to these two crucial features, astra opens the way to studying highly correlated and comparatively large targets at a manageable computational cost. Here, astra is used to predict the parameters of bound and autoionizing states of the boron atom and of the N2 molecule, as well as the total photoionization cross section of boron, the nitrogen molecule (N2), and formaldehyde (H2CO). Our results are in excellent agreement with theoretical and experimental values from the literature.

Original languageEnglish
Article number043115
Journal Physical Review Research
Volume5
Issue4
Number of pages25
ISSN2643-1564
DOIs
Publication statusPublished - Nov 2023

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