超快强光下双原子分子的解离
Dissociating diatomic molecules in ultrafast and intense light
摘要：
本文提出了一种$\mathit{ab\ initio}$理论，用于研究在超快强光下分子多重电离的量子动力学。具体而言，解决了解离过程中光电离、辐射和电子跃迁的交织问题，例如，当分子暴露于来自自由电子激光或阿秒光源的XUV光或x射线时，该方法同样适用于光学强场物理学。本文还讨论了分子与光在比荷态的相干相互作用。我从一个抽象的公式出发，在量子光学概念的系统水库相互作用使用主方程的Lindblad形式和分析其短时间近似。首先，我表示它在一个直接和操纵希尔伯特空间的有效解决方案与数值方法的微分方程组。其次，我推导了一个处理通过量子蒙特卡罗波包（MCWP）的传播。在Born-Oppenheimer近似下，忽略了分子的转动，将形式主义具体化到双原子分子。主方程的数值积分进行了适当的因式分解的密度矩阵，利用局部的哈密顿量和Lindblad超算子相对于核间距离。分子的MCWP公式需要对量子跳跃过程进行彻底的分析;即，对连续距离的依赖使得直波包推广无用，相反，需要采用涉及集成量子跳跃算子的投影外积。
英文摘要：
An $\mathit{ab\ initio}$ theory is devised for the quantum dynamics of molecules undergoing (multiple) ionization in ultrafast and intense light. Specifically, the intertwined problem of photoionization, radiative, and electronic transitions in the course of dissociation is addressed which arises, e.g., when molecules are exposed to XUV light or x rays from free electron lasers or attosecond light sources, but the approach is equally useful in optical strong-field physics. The coherent interaction of the molecule with the light in a specific charge state is also treated. I set out from an abstract formulation in terms of the quantum optical notion of system-reservoir interaction using a master equation in Lindblad form and analyze its short-time approximation. First, I express it in a direct sum rigged Hilbert space for an efficient solution with numerical methods for systems of differential equations. Second, I derive a treatment via quantum Monte Carlo wave packet (MCWP) propagation. The formalism is concretized to diatomic molecules in Born-Oppenheimer approximation whereby molecular rotation is disregarded. The numerical integration of the master equation is carried out with a suitably factored density matrix that exploits the locality of the Hamiltonian and the Lindblad superoperator with respect to the internuclear distance. The formulation of the MCWP for molecules requires a thorough analysis of the quantum jump process; namely, the dependence on the continuous distance renders a straight wave packet promotion useless and, instead, a projected outer product needs to be employed involving an integrated quantum jump operator.
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