arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2005.01857cond-mat.str-elcond-mat.other
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芯孔光电发射累积展开中的非线性响应

Non-linear response in the cumulant expansion for core hole photoemission

Marilena Tzavala, Joshua J. Kas, Lucia Reining, John J. Rehr

摘要:

目前在多体微扰理论框架下使用的单粒子格林函数G的近似,如Hedin的GW近似或累积量GW+C方法,都是基于屏蔽相互作用W的线性响应近似。这种假设在多大程度上是有效的,以及如何超越这种假设,人们只探讨了很少的问题。在这里,我们展示了如何从格林函数的运动方程中推导出超越线性响应的累积格林函数。结果可以写在一个紧凑的形式,这打开了可能性,以计算修正的第一原理框架中使用时间相关的密度泛函理论。为了说明修正的潜在重要性,数值计算结果与核心水平和两个价轨道的模型系统。

英文摘要:

Most currently used approximations for the one-particle Green's function G in the framework of many-body perturbation theory, such as Hedin's GW approximation or the cumulant GW+C approach, are based on a linear response approximation for the screened interaction W. The extent to which such a hypothesis is valid and ways to go beyond have been explored only very little. Here we show how to derive a cumulant Green's function beyond linear-response from the equation of motion of the Green's function in a functional derivative formulation. The results can be written in a compact form, which opens the possibility to calculate the corrections in a first principles framework using time-dependent density functional theory. In order to illustrate the potential importance of the corrections, numerical results are presented for a model system with a core level and two valence orbitals.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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