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首页> 外文期刊>The Journal of Chemical Physics >Fitting a round peg into a round hole: Asymptotically correcting the generalized gradient approximation for correlation
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Fitting a round peg into a round hole: Asymptotically correcting the generalized gradient approximation for correlation

机译：将圆形钉贴在圆孔中：渐近校正相关的梯度逼近的相关性

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摘要

We consider the implications of the Lieb-Simon limit for correlation in density functional theory. In this limit, exemplified by the scaling of neutral atoms to large atomic number, local density approximation (LDA) becomes relatively exact, and the leading correction to this limit for correlation has recently been determined for neutral atoms. We use the leading correction to the LDA and the properties of the real-space cutoff of the exchange-correlation hole to design, based upon Perdew-Burke-Ernzerhof (PBE) correlation, an asymptotically corrected generalized gradient approximation (acGGA) correlation which becomes more accurate per electron for atoms with increasing atomic number. When paired with a similar correction for exchange, this acGGA satisfies more exact conditions than PBE. Combined with the known r(s)-dependence of the gradient expansion for correlation, this correction accurately reproduces correlation energies of closed-shell atoms down to Be. We test this acGGA for atoms and molecules, finding consistent improvement over PBE but also showing that optimal global hybrids of acGGA do not improve upon PBEO and are similar to meta-GGA values. We discuss the relevance of these results to Jacob's ladder of non-empirical density functional construction. Published by AIP Publishing.
机译：我们考虑LIEB-SIMON限制对密度泛函理论相关性的影响。在该限制中，通过中性原子的缩放到大原子序数，局部密度近似（LDA）变得相对准确，并且最近确定了对所述中性原子的相关性对该相关限制的前导校正。我们将前导校正与LDA的实际校正和交换相关孔的实时截止的属性进行设计，基于Perdew-Burke-Ernzerhof（PBE）相关性，渐近校正的广义梯度近似（ACGGA）相关性变为对于具有增加的原子序数的原子，每个电子更准确。当与交换类似的校正配对时，该ACGGA满足比PBE更具确切的条件。结合所知道的R（S） - 梯度展开的相关性进行相关性，这种校正精确地再现闭合壳原子的相关能量。我们测试此ACGGA用于原子和分子，发现对PBE的一致性改进，但也表明ACGGA的最佳全局杂种不会改善PBEO，并且与META-GGA值类似。我们讨论了这些结果对雅各的非经验密度官能结构的梯子的相关性。通过AIP发布发布。

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