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arXiv · 2610.40953

Variational surface matching for multichannel molecular photoionization

Carlos Marante·Vicent J Borràs·Jesús González Vázquez·Fernando Martín·Luca Argenti
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Abstract

We present an improved method for computing multichannel scattering states in the \ASTRA{} (AttoSecond TRAnsitions) molecular ionization code. Our pole-free Galerkin method with variational surface matching (PFG-VSM) yields a boundary response that is stationary with respect to errors in the interior wave function. Compared with matching based on directly evaluated radial derivatives, this formulation yields substantially faster convergence and greater numerical stability as the number of open channels increases. Comparison with a numerical solution of the exactly separable $\mathrm H_2^+$ problem establishes the accuracy attainable in a hybrid Gaussian--B-spline basis for a polycentric potential, independently of many-electron close-coupling approximations. A direct comparison of the two matching prescriptions for CO demonstrates the stability of the variational formulation under radial-basis coarsening. For neon, agreement with the NewStock atomic ionization code tests the treatment of the continuum degeneracies that arise when rotational symmetry is represented in $D_{2h}$. The excellent agreement with the independent \XCHEM{} molecular ionization code for CO partial cross sections and molecular-frame photoelectron angular distributions, both away from and across resonances, is a strong confirmation of the correctness of both codes. A comparison for pyrazine extends this validation to a larger polyatomic target.

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Carlos Marante, Vicent J Borràs, Jesús González Vázquez, Fernando Martín, Luca Argenti. 2026-10-29. Variational surface matching for multichannel molecular photoionization. https://arxiv.org/abs/2610.40953

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