论文标题
确认用户对计算化学基准准确性的要求
Acknowledging user requirements for accuracy in computational chemistry benchmarks
论文作者
论文摘要
计算化学已成为实验测量的重要补充。为了在现有的近似值中进行选择，通常使用基准数据集，并根据数字（例如平均绝对错误）发布建议。我们认为，以密度功能近似计算的示例频段差距，需要对基准数据进行更仔细的研究，这强调用户的要求在选择适当的方法中起着作用。我们还呼吁那些衡量能够被用作参考的数据发布错误估算的人。我们展示了后者如何影响计算化学中使用的近似值的判断。
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.
