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首页> 外文期刊>Physical review >Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas
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Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas

机译：非局部能量优化的核：在均质电子气中恢复二级交换

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摘要

In order to remedy some of the shortcomings of the random phase approximation (RPA) within adiabatic connection fluctuation-dissipation (ACFD) density functional theory, we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free and exact for two-electron systems in the high-density limit. By tuning a free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy, we obtain a nonlocal, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. Using wave-vector symmetrization for the kernel, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and nonmetallic systems. The comparison of ACFD structural properties with experiment is also shown to be limited by the choice of norm-conserving pseudopotential.
机译：为了弥补绝热连接波动耗散（ACFD）密度泛函理论中随机相位近似（RPA）的一些缺点，我们引入了一种短程，类似交换的核，该核是单电子自相关的，并且在高密度极限下对两电子系统精确。通过调整模型中的自由参数以恢复均相电子气相关能的精确极限，我们获得了一种非局部的，能量优化的内核，该内核减少了均质和非均质固体的RPA误差。对内核使用波矢量对称化，我们还对扩展系统实施RPA重归一化扰动理论，并展示了其描述金属和非金属系统中具有低阶扩展的主要相关效应的能力。 ACFD结构性质与实验的比较也显示出受到选择守恒伪电位的限制。

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  • 来源
    《Physical review》 |2016年第4期|045119.1-045119.9|共9页
  • 作者

    Jefferson E. Bates; Savio Laricchia; Adrienn Ruzsinszky;

  • 作者单位

    Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States;

    Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States,Department of Physics, King's College London, London WC2R 2LS, United Kingdom;

    Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States;

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