强激光脉冲下分子中多电子动力学的高效模拟:基于自适应有限元法的多构型时变Hartree-Fock方法的实现

IF 1.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Canadian Journal of Chemistry Pub Date : 2023-01-06 DOI:10.1139/cjc-2022-0280

Y. Orimo, Takeshi Sato, K. Ishikawa

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引用次数: 1

摘要

提出了一种基于自适应有限元法的多组态时变Hartree-Fock方法。为了提高模拟效率，轨道函数采用短迭代Arnoldi格式的稳定传播器进行传播，并对分布式内存计算进行并行化实现。这是通过模拟水分子的高谐波产生来证明的，与我们以前的工作相比，用更少的计算时间实现了多电子动力学的模拟[Sawada, R. et al.]。理论物理。[j].中国机械工程，2016,33(3):433 - 434。

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Efficient simulation of multielectron dynamics in molecules under intense laser pulses: implementation of the multiconfiguration time-dependent Hartree–Fock method based on the adaptive finite element method

We present an implementation of the multiconfiguration time-dependent Hartree–Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a stable propagator using the short iterative Arnoldi scheme and our implementation is parallelized for distributed memory computing. This is demonstrated by simulating high-harmonic generation from a water molecule and achieves a simulation of multielectron dynamics with overwhelmingly less computational time, compared to our previous work [Sawada, R. et al. Phys. Rev. A, 2016, 93, 023434].

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来源期刊

Canadian Journal of Chemistry 化学-化学综合

CiteScore

1.90

自引率

9.10%

发文量

审稿时长

1 months

期刊介绍： Published since 1929, the Canadian Journal of Chemistry reports current research findings in all branches of chemistry. It includes the traditional areas of analytical, inorganic, organic, and physical-theoretical chemistry and newer interdisciplinary areas such as materials science, spectroscopy, chemical physics, and biological, medicinal and environmental chemistry. Articles describing original research are welcomed.