Implementation of the infinite-range exterior complex scaling to the time-dependent complete-active-space self-consistent-field method
Implementation of the infinite-range exterior complex scaling to the time-dependent complete-active-space self-consistent-field method
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DOI：
10.1103/physreva.97.023423
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发表时间：
2018-02-27
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.
我们提出了无限范围外部复杂缩放的数值实现[Scrinzi，Phys. Rev. A 81，053845（2010）]作为时间相关完全活动空间自洽场方法的有效吸收边界[Sato，石川，Brezinova，Lackner，Nagele和Burgdorfer，Phys. Rev. A 94，023405（2016）]对于经受强激光脉冲的多电子原子。我们引入Gauss-Laguerre-Radau求积点，在最后一个扩展到无穷远的径向有限元中构造离散变量表示基函数。这种实现适用于强场电离和高次谐波产生的He，Be和Ne原子。它有效地防止非物理反射的光电子波包在模拟边界，使准确的模拟，大大降低了计算成本，即使在显着的（约50%）双电离。例如，对于模拟从Ne产生高次谐波的情况，与掩模函数吸收边界相比，实现了80%的成本降低。
We present a numerical implementation of the infinite-range exterior complex scaling [Scrinzi, Phys. Rev. A 81, 053845 (2010)] as an efficient absorbing boundary to the time-dependent complete-active-space self-consistent field method [Sato, Ishikawa, Brezinova, Lackner, Nagele, and Burgdorfer, Phys. Rev. A 94, 023405 (2016)] for multielectron atoms subject to an intense laser pulse. We introduce Gauss-Laguerre-Radau quadrature points to construct discrete variable representation basis functions in the last radial finite element extending to infinity. This implementation is applied to strong-field ionization and high-harmonic generation in He, Be, and Ne atoms. It efficiently prevents unphysical reflection of photoelectron wave packets at the simulation boundary, enabling accurate simulations with substantially reduced computational cost, even under significant (approximate to 50%) double ionization. For the case of a simulation of high-harmonic generation from Ne, for example, 80% cost reduction is achieved, compared to a mask-function absorption boundary.