H $_2^+$中Laser诱导的电子局域化：基于精确含时势能面的混合量子-经典动力学
Laser-induced electron localization in H$_2^+$: Mixed quantum-classical dynamics based on the exact time-dependent potential energy surface
摘要：
研究了激光诱导电子局域化的精确核含时势能面（TDPES），以期最终发展一种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[A. Abedi，N. T. Maitra和E. K.联合总，物理修订版Lett 105，123002（2010）]，并且包含与电子子系统和标量势内的任何外部场的耦合的确切效果。我们比较它的功能与那些准静态势能面（QSPES）经常用来分析强场过程。我们发现TDPES的规范无关分量具有类似平均场的特征，非常接近QSPES的密度加权平均值。这个分量中的振荡被与规范相关的分量所平滑，这两个分量都需要在原子核上产生正确的力。一旦定位开始，精确TDPES的梯度跟踪一个QSPES，然后切换到另一个，类似于QSPES之间的表面跳跃所提供的描述。我们表明，不断发展的经典核轨迹的合奏精确TDPES准确地再现了确切的动力学。这一研究表明，基于精确TDPES上演化多个经典核轨道的混合量子-经典动力学方案将是模拟强场过程的一种新的有用方法。
英文摘要：
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. 105, 123002 (2010)] 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.
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