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Error estimates for density-functional theory predictions of surface energy and work function

机译：表面能和功函数的密度泛函理论预测的误差估计

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摘要

Density-functional theory (DFT) predictions of materials properties are becoming ever more widespread. With increased use comes the demand for estimates of the accuracy of DFT results. In view of the importance of reliable surface properties, this work calculates surface energies and work functions for a large and diverse test set of crystalline solids. They are compared to experimental values by performing a linear regression, which results in a measure of the predictable and material-specific error of the theoretical result. Two of the most prevalent functionals, the local density approximation (LDA) and the Perdew-Burke-Ernzerhof parametrization of the generalized gradient approximation (PBE-GGA), are evaluated and compared. Both LDA and GGA-PBE are found to yield accurate work functions with error bars below 0.3 eV, rivaling the experimental precision. LDA also provides satisfactory estimates for the surface energy with error bars smaller than 10%, but GGA-PBE significantly underestimates the surface energy for materials with a large correlation energy.
机译：材料特性的密度泛函理论（DFT）预测变得越来越普遍。随着使用的增加，对DFT结果的准确性进行估计的需求也随之增加。考虑到可靠的表面特性的重要性，这项工作计算出了各种结晶固体测试集的表面能和功函数。通过执行线性回归将它们与实验值进行比较，从而可以测量理论结果的可预测和特定于材料的误差。评估并比较了两个最流行的泛函，即局部密度近似（LDA）和广义梯度近似（PBE-GGA）的Perdew-Burke-Ernzerhof参数化。发现LDA和GGA-PBE均可产生准确的功函数，误差条低于0.3 eV，可与实验精度媲美。 LDA还提供了令人满意的表面能估计值，误差线小于10％，但是GGA-PBE大大低估了具有大相关能的材料的表面能。

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  • 来源
    《Physical review》 |2016年第23期|235418.1-235418.13|共13页
  • 作者

    Sam De Waele; Kurt Lejaeghere; Michael Sluydts; Stefaan Cottenier;

  • 作者单位

    Center for Molecular Modeling, Ghent University, 9052 Zwijnaarde, Belgium,Department of Electrical Energy, Metals, Mechanical Constructions and Systems, Ghent University, 9052 Zwijnaarde, Belgium;

    Center for Molecular Modeling, Ghent University, 9052 Zwijnaarde, Belgium;

    Center for Molecular Modeling, Ghent University, 9052 Zwijnaarde, Belgium,Department of Electrical Energy, Metals, Mechanical Constructions and Systems, Ghent University, 9052 Zwijnaarde, Belgium;

    Center for Molecular Modeling, Ghent University, 9052 Zwijnaarde, Belgium,Department of Electrical Energy, Metals, Mechanical Constructions and Systems, Ghent University, 9052 Zwijnaarde, Belgium;

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