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Merging quantum chemistry packages with B-splines for the multichannel scattering problem

机译:将量子化学包与B样条合并用于多通道散射问题

摘要

To study the photoionization of polyelectronic systems by attosecond pulses, we take advantage of existing quantum chemistry packages for the description of correlated electronic states, and of hybrid Gaussian- B-splines basis for the representation of continuum orbitals. In our approach, a short-range region, which can host all the interacting electrons and is described by commercial packages, is matched to a long-range region which describes single-ionization states in terms of a close-coupling expansion. We validate this approach showing multichannel ionization results for He
机译:为了研究阿秒脉冲对多电子系统的光电离,我们利用现有的量子化学软件包来描述相关的电子状态,并利用混合的高斯-B样条曲线来表示连续轨道。在我们的方法中,可以容纳所有相互作用的电子并由商业包装描述的短距离区域与以紧密耦合扩展描述单电离状态的长距离区域匹配。我们验证了这种方法显示He的多通道电离结果

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