共振光电离的从头算理论
Ab-initio Theory of Photoionization via Resonances
摘要：
本文提出了一种计算多电子系统自电离共振附近光电离谱的\emph{ab-initio}方法。虽然传统的（厄米特）理论通常需要计算连续态，这是很难获得高精度，我们的非厄米特方法只需要离散的束缚态和亚稳态，这是精确计算与先进的量子化学工具。我们推导出一个简单的公式的吸收线形状附近的Fano共振，它涉及到复杂的跃迁偶极矩的相位的光谱峰的不对称性。此外，我们提出了一个公式的电离光谱的激光驱动的目标和'Autler-Townes'分裂的谱线的存在例外点的哈密顿量。我们应用我们的公式计算氦原子的自电离谱，但我们的理论也适用于非平凡的多电子原子和分子。
英文摘要：
We present an \emph{ab-initio} approach for computing the photoionization spectrum near autoionization resonances in multi-electron systems. While traditional (Hermitian) theories typically require computing the continuum states, which are difficult to obtain with high accuracy, our non-Hermitian approach requires only discrete bound and metastable states, which are accurately computed with advanced quantum chemistry tools. We derive a simple formula for the absorption lineshape near Fano resonances, which relates the asymmetry of the spectral peaks to the phase of the complex transition dipole moment. Additionally, we present a formula for the ionization spectrum of laser-driven targets and relate the `Autler-Townes' splitting of spectral lines to the existence of exceptional points in the Hamiltonian. We apply our formulas to compute the autoionization spectrum of helium, but our theory is also applicable for non-trivial multi-electron atoms and molecules.
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