Performance of various density-functional approximations for cohesive properties of 64 bulk solids
Performance of various density-functional approximations for cohesive properties of 64 bulk solids
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64 种散装固体的内聚特性的各种密度泛函近似的性能
DOI：
10.1088/1367-2630/aac7f0
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发表时间：
2018-06
影响因子：
3.3
通讯作者：
Matthias Scheffler
中科院分区：
文献类型：
--
作者：
Guo-Xu Zhang;Anthony M Reilly;Alex;re Tkatchenko;Matthias Scheffler
对不同的密度泛函近似(DFA)进行准确和仔细的基准测试是了解DFA以及如何改进它们的重要信息来源。在这项工作中，我们用六个泛函研究了固体的晶格常数、结合能和体模。这六个泛函分别代表雅各布阶梯前四级上的局域、半局域和混合DFA。所考虑的固体包括离子晶体、半导体、金属、过渡金属碳化物和氮化物。为了最大限度地减少数值误差并避免进一步的近似，采用了全势、全电子的FHI-AIMS程序，并且所有已报道的内聚性质都包括了来自零点振动的贡献。我们的评估表明，目前的DFA可以预测整个固体数据库的内聚性，晶格常数的平均绝对相对误差为0.6%，内聚能和体模的平均绝对相对误差为6%。对于半导体和绝缘固体，最近提出的扫描META-GGA泛函比其他泛函有了实质性的改进。然而，当考虑到集合中不同类型的固体时，所有采用的泛函在其性能上都表现出一定的差异。凝聚力特性的偏差有明显的趋势和关系，表明需要考虑例如远程范德华(VDW)相互作用。当用屏蔽的Tkatchenko-Scheffler VDW能量项扩充GGA和混合泛函时，对半导体凝聚性的预测的一致改进也证明了这一点。
Accurate and careful benchmarking of different density-functional approximations (DFAs) represents an important source of information for understanding DFAs and how to improve them. In this work we have studied the lattice constants, cohesive energies, and bulk moduli of 64 solids using six functionals, representing the local, semi-local, and hybrid DFAs on the first four rungs of Jacob’s ladder. The set of solids considered consists of ionic crystals, semiconductors, metals, and transition metal carbides and nitrides. To minimize numerical errors and to avoid making further approximations, the full-potential, all-electron FHI-aims code has been employed, and all the reported cohesive properties include contributions from zero-point vibrations. Our assessment demonstrates that current DFAs can predict cohesive properties with mean absolute relative errors of 0.6% for the lattice constant and 6% for both the cohesive energy and the bulk modulus over the whole database of 64 solids. For semiconducting and insulating solids, the recently proposed SCAN meta-GGA functional represents a substantial improvement over the other functionals. However, when considering the different types of solids in the set, all of the employed functionals exhibit some variance in their performance. There are clear trends and relationships in the deviations of the cohesive properties, pointing to the need to consider, for example, long-range van der Waals (vdW) interactions. This point is also demonstrated by consistent improvements in predictions for cohesive properties of semiconductors when augmenting GGA and hybrid functionals with a screened Tkatchenko–Scheffler vdW energy term.
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影响因子：
3.7
作者：
Jianwei Sun;M. Marsman;A. Ruzsinszky;G. Kresse;J. Perdew
通讯作者：
Jianwei Sun;M. Marsman;A. Ruzsinszky;G. Kresse;J. Perdew
影响因子：
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作者：
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3.7
作者：
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影响因子：
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作者：
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通讯作者：
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影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J