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arXiv 1003.0990cond-mat.str-el
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非均匀电子气交换关联核的反绝热极限

Anti-adiabatic limit of the exchange-correlation kernels of an inhomogeneous electron gas

V. U. Nazarov, I. V. Tokatly, S. Pittalis, G. Vignale

摘要:

我们表达的高频(反绝热)极限的交换相关内核的非均匀电子气在以下平衡性质:基态密度,动力学应力张量,对关联函数,和基态交换相关势。在这些量中,前三个可以通过量子蒙特卡罗方法进行精确评估,而最后一个可以从基态轨道的Kohn-Sham方程的反演中获得。精确的标量核,在这个限制,被发现是非常长的空间范围内,在与标准的局部密度近似中使用的内核的差异。反绝热xc内核应该是有用的激发能的计算中的原子,分子和固体的时间相关的DFT,并提供了坚实的基础之间的插值低和高频率限制的xc内核。

英文摘要:

We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the pair-correlation function, and the ground-state exchange-correlation potential. Of these quantities, the first three are amenable to exact evaluation by Quantum Monte Carlo methods, while the last can be obtained from the inversion of the Kohn-Sham equation for the ground-state orbitals. The exact scalar kernel, in this limit, is found to be of very long range in space, at variance with the kernel that is used in the standard local density approximation. The anti-adiabatic xc kernels should be useful in calculations of excitation energies by time-dependent DFT in atoms, molecules, and solids, and provides a solid basis for interpolation between the low- and high-frequency limits of the xc kernels.

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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