论文标题
检查限制顺序问题和晶格的持续性能
Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional
论文作者
论文摘要
在他们最近的交流中[物理学。 Rev. Lett。，117，073001（2016）] Tao和Mo提出了一个半局部密度功能，该功能来自由一般坐标转换所定位的交换孔的密度矩阵膨胀。我们表明，在原始出版物中，功能中存在的限制顺序问题被认为是无害的，在预测的相过渡压力中导致严重错误。我们还表明，晶格量预测准确性超过现有类似功能的说法是基于错过非谐波零点扩展的参考数据的比较，因此高估了准确性。通过强调这些遗漏，我们对道 - 摩托功能进行了更准确的评估，并显示了解决问题的简单途径。
In their recent communication [Phys. Rev. Lett., 117, 073001 (2016)] Tao and Mo presented a semi-local density functional derived from the density matrix expansion of the exchange hole localised by a general coordinate transformation. We show that the order-of-limits problem present in the functional, dismissed as harmless in the original publication, causes severe errors in predicted phase transition pressures. We also show that the claim that lattice volume prediction accuracy exceeds that of existing similar functionals was based on comparison to reference data that misses anharmonic zero-point expansion and consequently overestimates accuracy. By highlighting these omissions, we give a more accurate assessment of the Tao-Mo functional and show a simple route to resolving the problems.
