First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities
First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities
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所有密度下果冻的第一原理波矢和频率相关交换相关核
DOI：
10.1103/physrevb.105.035123
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发表时间：
2022
影响因子：
3.7
通讯作者：
Perdew, John P.
中科院分区：
文献类型：
--
作者：
Kaplan, Aaron D.;Nepal, Niraj K.;Ruzsinszky, Adrienn;Ballone, Pietro;Perdew, John P.
我们提出了一个空间和时间上的非局部交换相关核，用于基态凝胶的自旋非极化流体相，用于时变密度泛函和线性响应计算。该核的构造是为了满足精确的XC核的已知性质，以准确地描述体胶的相关能，并满足在广泛的体胶密度下的频率矩和规则，包括那些表现出强相关和对称性破缺的低密度。这些效应在简单的凝胶模型中比在实际系统中更容易理解。最新的MCP07内核所满足的所有精确约束[A]。Ruzsinszky，物理学家Rev. B 101, 245135 (2020)]2469-995010.1103/PhysRevB.101.245135在修订后的MCP07 （rMCP07）内核中保持，同时添加了其他版本。该修订版与MCP07的不同之处在于非零频率。只有在密度比实际大块金属低得多的情况下，核的频率依赖性对凝胶的相关能才重要。当波矢量趋于零时，核具有发散，其频率相关的超局域系数在凝胶中消失，并且rMCP07预测对真实金属Al和Na来说非常小。
We propose a spatially and temporally nonlocal exchange correlation (XC) kernel for the spin-unpolarized fluid phase of ground-state jellium for use in time-dependent density functional and linear response calculations. The kernel is constructed to satisfy known properties of the exact XC kernel to accurately describe the correlation energies of bulk jellium and to satisfy frequency-moment sum rules at a wide range of bulk jellium densities, including those low densities that display strong correlation and symmetry breaking. These effects are easier to understand in the simple jellium model than in real systems. All exact constraints satisfied by the recent MCP07 kernel [A. Ruzsinszky , Phys. Rev. B 101, 245135 (2020)]2469-995010.1103/PhysRevB.101.245135 are maintained in the revised MCP07 (rMCP07) kernel, while others are added. The revisiondiffers from MCP07 only for nonzero frequencies. Only at densities much lower than those of real bulk metals is the frequency dependence of the kernel important for the correlation energy of jellium. As the wave vectortends to zero, the kernel has adivergence whose frequency-dependent ultranonlocality coefficientvanishes in jellium, and is predicted by rMCP07 to be extremely small for the real metals Al and Na.
朝着解决 Perdew-Zunger 自相互作用校正悖论的方向迈出了一步。
DOI：
10.1063/1.5129533
发表时间：
2019
期刊：
The Journal of chemical physics
影响因子：
--
作者：
R. Zope;Yoh Yamamoto;Carlos M Diaz;T. Baruah;J. Peralta;K. Jackson;B. Santra;J. Perdew
通讯作者：
J. Perdew
影响因子：
16.6
作者：
Chen, Kun;Haule, Kristjan
通讯作者：
Haule, Kristjan