Department of Chemistry, Indian Institute of Technology, Guwahati 781039, Assam, India.
J Chem Phys. 2013 Feb 21;138(7):074313. doi: 10.1063/1.4792146.
We have calculated the high harmonic generation spectra from Xe atom by imposing different kinds of absorbing potentials. Owing to the center of inversion of the model system, one should get odd harmonics only. However, using negative imaginary potentials as an absorbing boundary condition, we have also got even order harmonics along with the odd order harmonics. These non-odd order harmonics are generated due to the spurious reflections occurring at the grid boundary. On the contrary, when smooth exterior scaling methods are used as an absorbing boundary condition, only odd order harmonics are obtained. Hence, smooth exterior scaling methods impose proper absorbing boundary condition.
我们通过施加不同类型的吸收势计算了 Xe 原子的高次谐波谱。由于模型系统的中心反演,人们应该只得到奇次谐波。然而,使用负虚数势作为吸收边界条件,我们也得到了偶数阶谐波,以及奇数阶谐波。这些非奇数阶谐波是由于在网格边界处发生的虚假反射而产生的。相反,当使用平滑外部缩放方法作为吸收边界条件时,只得到奇数阶谐波。因此,平滑外部缩放方法施加了适当的吸收边界条件。