论文标题
用于笛卡尔坐标网格中强场相互作用的实时TDDFT方案
A real-time TDDFT scheme for strong-field interaction in Cartesian coordinate grid
论文作者
论文摘要
在此通信中，我们通过基于\ emph {Adiabatic eigenstate子空间}（AES）过程的时间依赖的KS方程提出了一种新方法。它在能量表示中介绍了二阶拆分操作员技术，以在AES中实现近似TD传播器。 TDKS矩阵中的大多数元素都是在笛卡尔坐标网格（CCG）中直接计算的。为了证明我们提出的方案的内部一致性，我们使用绝热的局部密度近似计算了TD偶极矩和高谐波生成光谱。与可用的理论结果的比较确保了该提议的途径的可行性。
In this communication, we present a new approach towards RT-TDDFT through time-dependent KS equations based on an \emph{adiabatic eigenstate subspace} (AES) procedure. It introduces a second-order split operator technique in energy representation to implement the approximate TD propagator in AES. Most of the elements in TDKS matrix are directly computed in Cartesian coordinate grid (CCG). To demonstrate the internal consistency of our proposed scheme, we computed the TD dipole moment and high harmonic generation spectra using an adiabatic local density approximation. The comparison with available theoretical results ensures the feasibility of this proposed route.
