论文标题

用于描述激光场电离和高谐波一代的高斯基础集合集合的系统构造

A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation

论文作者

Woźniak, Aleksander P., Lesiuk, Michał, Przybytek, Michał, Efimov, Dmitry K., Prauzner-Bechcicki, Jakub S., Mandrysz, Michał, Ciappina, Marcelo, Pisanty, Emilio, Zakrzewski, Jakub, Lewenstein, Maciej, Moszyński, Robert

论文摘要

对遵循强烈激光场原子和分子中电子动力学的机制的精确理解对于描述诸如高谐波产生和电离等attsecond过程的关键重要性。从理论的角度来看,这仍然是一项具有挑战性的任务,因为以良好的准确性和效率来解决时间依赖的Schrödinger方程的新方法仍在出现。直到最近,使用有限网格的波函数实时传播的纯数值方法经常被成功地用于捕获小型或两电子系统中的电子动力学。但是,由于Attoscience的主要重点转移到许多电子系统上,因此此类技术不再有效,需要用更近似但有效的计算效率代替。在本文中,我们探讨了越来越流行的方法将所检查系统的波函​​数扩展到原子轨道的线性组合中,并提出了一种新型的系统方案,用于构建适合描述激发和持续原子或分子状态的最佳高斯基集。我们通过对强度领域的氢原子进行一系列与时间相关的配置交互计算来分析提议基集的性能,从$ 5 \ times 10^{13} \:\ rm w/cm w/cm^2 $到$ 5 \ $ 5 \ times 10^{14} {14} \:\ rm w/cm w/cm w/cm^2 $。我们还将结果与使用其他作者先前提出的高斯基础集获得的数据进行了比较。

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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