Strong field ionization of many electron systems: A quantum chemical challenge
Strong field ionization of many electron systems: A quantum chemical challenge
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许多电子系统的强场电离：量子化学挑战
DOI：
10.1134/s1054660x09150407
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发表时间：
2009
期刊：
影响因子：
1.2
通讯作者：
F. Dion
中科院分区：
文献类型：
--
作者：
T. Nguyen;Marco Peters;S. Wang;F. Dion
发展了一种非变分的时间相关多组态自洽场（TDMCSCF）方案[Nguyen-Dang T.T.，Peters M.，王松- M.，Sinelnikov E.，和Dion F.，J.Chem.Phys.127，174107（2007）]来通过从头算方法描述激光驱动的多电子原子或分子系统的时间分辨电子动力学。作为一个L2方法，这种方法面临着严峻的挑战时，电离和大幅度的电子运动的解决。在这里，我们提出了一个扩展的TDMCSCF计划，包括多个电离过程，使用Feschbach状态划分形式主义，允许绑定电子的动态被处理的L2-TDMCSCF方法，而电离的电子可以被单独处理的替代方法。我们提出的证明的原理计算有关的单和双电离的H2和讨论的方法问题，如系统的校正，可以带来的，使用这种方法，强场近似（SFA）的结果。
A non-variational Time-Dependent Multiconfiguration Self-Consistent Field (TDMCSCF) scheme has been developed [Nguyen-Dang T.T., Peters M., Wang S.-M., Sinelnikov E., and Dion F., J. Chem. Phys. 127, 174107 (2007)] to describe, by an ab-initio approach, the time-resolved electron dynamics of a laser-driven many-electron atomic or molecular system. As an L2 method, this approach faces severe challenges when ionization and large-amplitude electronic motions are addressed. We present here an extension of this TDMCSCF scheme to include multiple ionization processes, using a Feschbach state-partitioning formalism, allowing the bound electrons’ dynamics to be treated by the L2-TDMCSCF method, while the ionized electrons can be treated separately by an alternative approach. We present results of proof-of-principle calculations pertaining to the single and double ionizations of H2 and discuss methodological issues such as the systematic corrections that could be brought, using this approach, to the strong field approximation (SFA).
影响因子：
3.3
作者：
Li, XS;Smith, SM;Schlegel, HB
通讯作者：
Schlegel, HB