Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies
Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies
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DOI：
10.1103/physrevb.91.235201
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发表时间：
2015-06-03
影响因子：
3.7
通讯作者：
Jacobsen, Karsten W.
中科院分区：
文献类型：
--
作者：
Pandey, Mohnish;Jacobsen, Karsten W.
预测准确的电子结合能的需要导致了不同的计划相结合的密度泛函计算，通常在广义梯度近似（GGA）的水平，与实验信息的发展。我们分析了Stevanovic等人[Phys. Rev. B 85，115104（2012）]的一个这样的方案，用于使用拟合的元素相位参考能量预测化合物的形成。我们表明，不同版本的GGA与或不与+U和元GGA（TPSS）导致相当的准确性后，拟合的参考能量。我们的研究结果还表明，最近开发的mBEEF，贝叶斯误差估计功能，即使没有拟合，也可以与其他功能相媲美。mBEEF泛函还提供与实际误差合理一致的预测误差的集合估计。我们还表明，使用mBEEF合奏的拟合方案，导致提高精度，包括现实的误差估计。
The need for prediction of accurate electronic binding energies has led to the development of different schemes for combining density functional calculations, typically at the level of the generalized gradient approximation (GGA), with experimental information. We analyze one such scheme by Stevanovic et al. [Phys. Rev. B 85, 115104 (2012)] for predictions of compound enthalpies of formation using fitted elemental-phase reference energies. We show that different versions of GGA with or without +U and a meta-GGA (TPSS) lead to comparable accuracy after fitting the reference energies. Our results also show that the recently developed mBEEF, a Bayesian error estimation functional, gives comparable accuracy with the other functionals even without the fitting. The mBEEF functional furthermore supplies an ensemble estimate of the prediction errors in reasonable agreement with the actual errors. We also show that using the fitting scheme on the mBEEF ensemble leads to improved accuracy including realistic error estimation.