确认用户对计算化学基准的准确性要求
Acknowledging user requirements for accuracy in computational chemistry benchmarks
摘要：
计算化学已成为实验测量的重要补充。为了在众多现有的近似值中进行选择，通常使用基准数据集，并根据平均绝对误差等数字提出建议。我们认为，使用作为一个例子的带隙密度泛函近似计算，需要更仔细的研究的基准数据，强调用户的要求发挥作用，在选择适当的方法。我们还呼吁那些测量数据的人能够用作参考，公布误差估计。我们展示了后者如何影响计算化学中使用的近似的判断。
英文摘要：
Computational chemistry has become an important complement to experimental measurements. In order to choose among the multitude of the existing approximations, it is common to use benchmark data sets, and to issue recommendations based on numbers such as mean absolute errors. We argue, using as an example band gaps calculated with density functional approximations, that a more careful study of the benchmark data is needed, stressing that the user's requirements play a role in the choice of an appropriate method. We also appeal to those who measure data capable of being used as a reference, to publish error estimates. We show how the latter can affect the judgment of approximations used in computational chemistry.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
