Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy
Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy
复制标题
均匀电子气和凝胶表面能的核校正随机相位近似
DOI：
10.1103/physrevb.94.165155
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发表时间：
2016
影响因子：
3.7
通讯作者：
J. M. Pitarke
中科院分区：
文献类型：
--
作者：
A. Ruzsinszky;L. Constantin;J. M. Pitarke
我们介绍和测试的非局部能量优化模型内核（NEO）内的绝热连接波动耗散（ACFD）的密度泛函理论的jeldom表面和均匀的电子气，作为简单的金属系统的基准。我们的模型核是短程的均匀电子气范式系统和单电子自相关自由。单电子自相互作用自由度由等轨道指示剂提供。我们展示了几个版本的近地天体内核如何执行均匀的电子气和jeldom表面能量，此外，我们解释了基本的物理自相互作用的自由交换内核指数衰减的表面密度。
We introduce and test a nonlocal energy-optimized model kernel (NEO) within the adiabatic connection fluctuation-dissipation (ACFD) density-functional theory for the jellium surface and uniform electron gas, as benchmarks for simple metallic systems. Our model kernel is short ranged for the uniform electron gas paradigm system and one-electron self-correlation free. One-electron self-interaction freedom is provided by an iso-orbital indicator. We show how several versions of the NEO kernel perform for the uniform electron gas and jellium surface energies, and in addition we explain the underlying physics of self-interaction-free exchange-only kernels for exponentially decaying surface densities.