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arXiv 0710.3963cond-mat.mtrl-sci
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含时电流密度泛函理论交换相关核中包含非定域性:对电子液体阻止本领的应用

Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids

V. U. Nazarov, J. M. Pitarke, Y. Takada, G. Vignale, Y. -C. Chang

摘要:

我们发展了一种从含时{ \em电流}密度泛函理论(TDCDFT)的张量核和Kohn-Sham电流密度响应函数构造含时密度泛函理论(TDDFT)的标量交换相关(xc)核的方法.利用TDCDFT的核的局部逼近,得到了TDDFT的核的非局部逼近,避免了TDDFT的标准局部密度逼近(LDA)的矛盾。作为这个一般计划的应用,我们计算的动态xc的贡献的电子液体的阻止功率慢离子发现,我们的结果是在相当好的协议与实验比那些使用TDDFT在传统的LDA。

英文摘要:

We develop a scheme for building the scalar exchange-correlation (xc) kernel of time-dependent density functional theory (TDDFT) from the tensorial kernel of time-dependent {\em current} density functional theory (TDCDFT) and the Kohn-Sham current density response function. Resorting to the local approximation to the kernel of TDCDFT results in a nonlocal approximation to the kernel of TDDFT, which is free of the contradictions that plague the standard local density approximation (LDA) to TDDFT. As an application of this general scheme, we calculate the dynamical xc contribution to the stopping power of electron liquids for slow ions to find that our results are in considerably better agreement with experiment than those obtained using TDDFT in the conventional LDA.

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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