描述laser场电离和高次谐波产生的高斯基组的系统构造
A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation
摘要：
精确理解强激光场作用下原子和分子中电子的动力学机制对于描述高次谐波产生和电离等阿秒过程具有重要意义。从理论的角度来看，这仍然是一个具有挑战性的任务，因为新的方法来解决与时间相关的薛定谔方程具有良好的精度和效率仍然是新兴的。直到最近，使用有限网格的波函数的实时传播的纯数值方法已经频繁地并且成功地用于捕获小的单电子或双电子系统中的电子动力学。然而，随着attoscience的主要焦点转向多电子系统，这些技术不再有效，需要被更近似但计算效率更高的技术所取代。在本文中，我们探讨了越来越流行的方法扩展到一个线性组合的原子轨道的检查系统的波函数，并提出了一种新的系统方案，用于构建一个最佳的高斯基组适合于描述激发态和连续原子或分子态。我们通过对强度从$5 \times 10^{13}\:\rm W/cm^2$到$5 \times 10^{14}\:\rm W/cm^2$变化的场中的氢原子进行一系列与时间相关的组态相互作用计算，分析了所提出的基组的性能。我们还比较了结果与其他作者以前提出的使用高斯基集获得的数据。
英文摘要：
A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and ionization. From the theoretical point of view, this is still a challenging task, as new approaches to solve the time-dependent Schrödinger equation with both good accuracy and efficiency are still emerging. Until recently, the purely numerical methods of real-time propagation of the wavefunction using finite grids have been frequently and successfully used to capture the electron dynamics in small one- or two-electron systems. However, as the main focus of attoscience shifts toward many-electron systems, such techniques are no longer effective and need to be replaced by more approximate but computationally efficient ones. In this paper, we explore the increasingly popular method of expanding the wavefunction of the examined system into a linear combination of atomic orbitals and present a novel systematic scheme for constructing an optimal Gaussian basis set suitable for the description of excited and continuum atomic or molecular states. We analyze the performance of the proposed basis sets by carrying out a series of time-dependent configuration interaction calculations for the hydrogen atom in fields of intensity varying from $5 \times 10^{13}\:\rm W/cm^2$ to $5 \times 10^{14}\:\rm W/cm^2$. We also compare the results with the data obtained using Gaussian basis sets proposed previously by other authors.
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