论文标题
时间依赖性的多晶型自我一致场和时间依赖的优化耦合群集方法，用于激光驱动的多电体动力学
Time-dependent multiconfiguration self-consistent-field and time-dependent optimized coupled-cluster methods for intense laser-driven multielectron dynamics
论文作者
论文摘要
我们回顾了时间依赖性的多仪化自通式场（TD-MCSCF）方法和时间依赖性的优化耦合群集（TD-OCC）方法，用于对高场现象的第一原理模拟，例如隧道现象，例如隧道电离电离电离电离和高阶的谐波产生和高级和分子的强度，并被强型强度的Laser irlastired irlanded irlanded irladement。这些方法通过使用时间依赖性的单电子轨道函数来表达全电子波函数，通过配置相互作用的扩展或耦合群集扩展来表达全电子波函数，从而提供了对多电体动力学的灵活且可系统地改进的描述。时间依赖性的变分原理起着满足仪表不变性和eHrenFest定理的这些方法的关键作用。具有吸收边界条件的实时/真实空间实现可以模拟涉及多个激发和电离的高场过程。我们对TD-MCSCF和TD-OCC方法的此类特征进行了详细的全面讨论。
We review time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field phenomena such as tunneling ionization and high-order harmonic generation in atoms and molecules irradiated by a strong laser field. These methods provide a flexible and systematically improvable description of the multielectron dynamics by expressing the all-electron wavefunction by configuration interaction expansion or coupled-cluster expansion, using time-dependent one-electron orbital functions. The time-dependent variational principle plays a key role to derive these methods satisfying gauge invariance and Ehrenfest theorem. The real-time/real-space implementation with an absorbing boundary condition enables the simulation of high-field processes involving multiple excitation and ionization. We present a detailed, comprehensive discussion of such features of TD-MCSCF and TD-OCC methods.
