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DOE OSTI · 3024733

New correlated numerical methods for attosecond molecular single and double ionization

argenti, luca [University of Central Florida] (ORCID:0000000310934379)
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Abstract

This project resulted in the development of ASTRA, a new molecular ionization code capable of describing single and double ionization processes in polyatomic molecules with correlated electrons and time-dependent fields. Key achievements include: (i) the development of the PRISM hybrid-integral library enabling core-ionization and high-angular-momentum convergence; (ii) implementation of time-dependent Schrödinger equation solvers for pump–probe spectroscopies; (iii) validation against experimental and theoretical benchmarks for atoms and molecules; and (iv) extension to two-photon double ionization using the finite-pulse virtual-sequential model. These developments establish ASTRA as a versatile platform for attosecond molecular dynamics.

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74 ATOMIC AND MOLECULAR PHYSICSattosecond molecular spectroscopy ab-initio close-coupling photoionization

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argenti, luca [University of Central Florida] (ORCID:0000000310934379). 2026-03-27. New correlated numerical methods for attosecond molecular single and double ionization. https://doi.org/10.2172/3024733

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