Zhu Ying, Herbert John M
Department of Chemistry and Biochemistry, and Chemical Physics Graduate Program, The Ohio State University, Columbus, Ohio 43210, USA.
J Chem Phys. 2022 May 28;156(20):204123. doi: 10.1063/5.0079910.
High harmonic spectra for H and H are simulated by solving the time-dependent Kohn-Sham equation in the presence of a strong laser field using an atom-centered Gaussian representation of the density and a complex absorbing potential. The latter serves to mitigate artifacts associated with the finite extent of the basis functions, including spurious reflection of the outgoing electronic wave packet. Interference between the outgoing and reflected waves manifests as peak broadening in the spectrum as well as the appearance of spurious high-energy peaks after the harmonic progression has terminated. We demonstrate that well-resolved spectra can be obtained through the use of an atom-centered absorbing potential. As compared to grid-based algorithms, the present approach is more readily extensible to larger molecules.
通过使用以原子为中心的高斯密度表示和复吸收势，在强激光场存在的情况下求解含时Kohn-Sham方程，模拟了H和H⁺的高次谐波谱。后者用于减轻与基函数有限范围相关的伪像，包括出射电子波包的虚假反射。出射波和反射波之间的干涉表现为谱峰展宽以及谐波级数终止后出现虚假的高能峰。我们证明，通过使用以原子为中心的吸收势可以获得分辨率良好的谱。与基于网格的算法相比，本方法更容易扩展到更大的分子。
