量子化学パッケージと近接結合散乱法を統合したハイブリッド基底による多電子分子のイオン化問題の解析手法
Accurate theoretical modeling of attosecond pump-probe observables demands a reliable representation of the ionization continuum, which remains computationally challenging for polyelectronic molecules due to complex short-range electron correlation. This work introduces a computational framework that couples established quantum chemistry packages with close-coupling scattering formalism through a hybrid Gaussian–B-spline basis set. The method was validated by computing multichannel ionization of the helium atom and the hydrogen molecule, yielding results in strong agreement with high-accuracy reference benchmarks. The approach leverages the broad chemical applicability of quantum chemistry packages while extending their reach to continuum states, making it suitable for studying ionization dynamics in systems where electron correlation and exchange symmetry are dominant factors.
Short-range electron correlation is captured by Gaussian basis functions from quantum chemistry packages, while B-spline functions represent the ionization continuum; the two are coupled via close-coupling scattering equations to compute multichannel ionization amplitudes.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/28058835