Application of the time-dependent surface flux method to the time-dependent multiconfiguration self-consistent-field method
Application of the time-dependent surface flux method to the time-dependent multiconfiguration self-consistent-field method
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时变表面通量法在时变多构型自洽场法中的应用
DOI：
10.1103/physreva.100.013419
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发表时间：
2019
影响因子：
2.9
通讯作者：
Ishikawa Kenichi L.
中科院分区：
文献类型：
--
作者：
Orimo Yuki;Sato Takeshi;Ishikawa Kenichi L.
我们提出了一个数值实现的含时表面通量（tSURFF）方法[L。Tao和A. Scrinzi，New J.Phys.14，013021（2012）.NJOPFM1367-263010.1088/1367-2630/14/1/013021]，一种提取光电子能谱的有效计算方案，与时间相关的多组态自洽场（TD-MCSCF）方法相比较。扩展原来的tSURFF方法开发的单粒子系统，我们制定的轨道函数的光谱振幅的运动方程构成的TD-MCSCF波函数，从角分辨的光电子能谱，更一般地说，光电子约化密度矩阵（RDM）很容易获得。的tSURFF方法应用到TD-MCSCF波函数，结合一个有效的吸收边界提供的无限范围的外部复杂的缩放，使accurateab initiocomposites的光电子能谱从多电子系统受到强烈的超短激光脉冲的计算成本显着降低相比，所需的投影到散射状态的总波函数。我们应用本实施的光电离的Ne暴露于阿秒极紫外（XUV）脉冲和阈上电离的Ar照射的强中红外激光场，证明了本方法的准确性和效率。
We present a numerical implementation of the time-dependent surface flux (tSURFF) method [L. Tao and A. Scrinzi, New J. Phys. 14, 013021 (2012).NJOPFM1367-263010.1088/1367-2630/14/1/013021], an efficient computational scheme to extract photoelectron energy spectra, to the time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method. Extending the original tSURFF method developed for single-particle systems, we formulate the equations of motion for the spectral amplitude of orbital functions constituting the TD-MCSCF wave function, from which the angle-resolved photoelectron energy spectrum, and more generally, photoelectron reduced density matrices (RDMs) are readily obtained. The tSURFF method applied to the TD-MCSCF wave function, in combination with an efficient absorbing boundary offered by the infinite-range exterior complex scaling, enables accurateab initiocomputations of photoelectron energy spectra from multielectron systems subject to an intense and ultrashort laser pulse with a computational cost significantly reduced compared to that required in projecting the total wave function onto scattering states. We apply the present implementation to the photoionization of Ne exposed to an attosecond extreme-ultraviolet (XUV) pulse and above-threshold ionization of Ar irradiated by an intense mid-infrared laser field, demonstrating both accuracy and efficiency of the present method.