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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Laser-induced electron localization in H-2(+): mixed quantum-classical dynamics based on the exact time-dependent potential energy surface
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Laser-induced electron localization in H-2(+): mixed quantum-classical dynamics based on the exact time-dependent potential energy surface

机译：H-2（+）中的激光诱导电子局域化：基于精确的时变势能面的混合量子经典动力学

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摘要

We study the exact nuclear time-dependent potential energy surface (TDPES) for laser-induced electron localization with a view to eventually developing a mixed quantum-classical dynamics method for strong-field processes. The TDPES is defined within the framework of the exact factorization [A. Abedi, N.T. Maitra, and E.K.U. Gross, Phys. Rev. Lett., 2010, 105, 123002] and contains the exact effect of the couplings to the electronic subsystem and to any external fields within a scalar potential. We compare its features with those of the quasistatic potential energy surfaces (QSPES) often used to analyse strong-field processes. We show that the gauge-independent component of the TDPES has a mean-field-like character very close to the density-weighted average of the QSPESs. Oscillations in this component are smoothened out by the gauge-dependent component, and both components are needed to yield the correct force on the nuclei. Once the localization begins to set in, the gradient of the exact TDPES tracks one QSPES and then switches to the other, similar to the description provided by surface-hopping between QSPESs. We show that evolving an ensemble of classical nuclear trajectories on the exact TDPES accurately reproduces the exact dynamics. This study suggests that the mixed quantum-classical dynamics scheme based on evolving multiple classical nuclear trajectories on the exact TDPES will be a novel and useful method to simulate strong field processes.
机译：我们研究用于激光诱导的电子定位的确切核时变势能面（TDPES），以期最终开发出用于强场过程的混合量子经典动力学方法。 TDPES是在精确因式分解的框架内定义的。新界阿贝迪Maitra和E.K.U.毛，物理Rev. Lett。，2010，105，123002]，其中包含与电子子系统和标量电势内任何外部场的耦合的精确影响。我们将其功能与通常用于分析强场过程的准静态势能面（QSPES）的功能进行比较。我们表明，TDPES的与规范无关的组件具有类似均值场的特征，非常接近QSPES的密度加权平均值。依赖于量规的组件可以平滑该组件中的振荡，并且需要两个组件才能在核上产生正确的力。一旦开始定位，确切的TDPES的梯度就会跟踪一个QSPES，然后切换到另一个，类似于QSPES之间的表面跳变所提供的描述。我们表明，在精确的TDPES上演化出一系列经典的核弹道，可以准确地再现出精确的动力学。这项研究表明，基于精确TDPES上演化的多个经典核轨迹的混合量子经典动力学方案将是一种模拟强场过程的新颖且有用的方法。

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