计算高次谐波产生谱的高斯连续基函数
Gaussian continuum basis functions for calculating high-harmonic generation spectra
摘要：
我们探索了在传播含时薛定谔方程的方法中，利用高斯基组计算高次谐波产生谱。我们研究了Kaufmann等人[J. Phys. B 22，2223（1989）]提出的专门用于描述连续谱的高斯函数的效率。我们通过研究氢原子来评估这种方法的适用范围，即最简单的原子，可以在网格上进行“精确”计算。我们特别研究了增加基组基数，扩散基函数的数量，高斯伪连续基函数的数量对各种激光参数的影响。结果表明，后者显著地改善了对低能级连续态的描述，并与激光波长$λ$ 0 = 800和1064 nm的网格计算结果相符合.因此，考夫曼连续函数出现作为一个很有前途的方式来构建高斯基组研究分子电子动力学在强激光场使用时间相关的量子化学方法。
英文摘要：
We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schr{ö}dinger equation. We investigate the efficiency of Gaussian functions specifically designed for the description of the continuum proposed by Kaufmann et al. [J. Phys. B 22, 2223 (1989)]. We assess the range of applicability of this approach by studying the hydrogen atom, i.e. the simplest atom for which "exact" calculations on a grid can be performed. We notably study the effect of increasing the basis set cardinal number, the number of diffuse basis functions, and the number of Gaussian pseudo-continuum basis functions for various laser parameters. Our results show that the latter significantly improve the description of the low-lying continuum states, and provide a satisfactory agreement with grid calculationsfor laser wavelengths $λ$0 = 800 and 1064 nm. The Kaufmann continuum functions therefore appear as a promising way of constructing Gaussian basis sets for studying molecular electron dynamics in strong laser fields using time-dependent quantum-chemistry approaches.
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