This work presents two extensions of our self-consistent polarization model for treating non-valence excess electron systems. The first extension is the implementation of analytical gradients, and the second extension is the implementation of a mixed real space plus momentum space approach combined with fast Fourier transforms to reduce the computational time compared to a purely real space discrete variable representation approach. The performance of the new algorithms is assessed in calculations of the excess electron states of various size water clusters and of the non-valence correlation-bound anion of the C₂₄₀ fullerene.

中文翻译：

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用自洽极化模型描述过剩电子系统的解析梯度以及实数和动量空间混合DVR方法的实现

这项工作提出了我们的自洽极化模型的两个扩展，用于处理非价态过量电子系统。第一个扩展是解析梯度的实现，第二个扩展是混合实空间+动量空间方法与快速傅立叶变换相结合的实现，与纯实空间离散变量表示方法相比，它减少了计算时间。新算法的性能在各种尺寸水簇的过量电子态和C ₂₄₀富勒烯的非价相关键阴离子的计算中得到了评估。