基于DFT的材料数据库的数值质量控制
Numerical Quality Control for DFT-based Materials Databases
摘要：
电子结构理论是材料科学的重要支柱。许多不同的计算机代码，采用不同的方法被社区用来解决各种科学问题。尽管如此，不同软件包的精度最近才被彻底审查，专注于一个特定的任务，即选择一个流行的密度泛函，并使用异常高，非常精确的数值设置来研究71个单原子晶体。然而，鲜为人知的是，在实践中常用的数值设置下产生的方法和代码特定的不确定性。我们揭示了这个问题，通过调查总能量和相对能量作为计算参数的函数的偏差。使用典型的设置为基础集和k-网格，我们比较了71元素和63二进制固体的结果，获得了三个不同的电子结构代码，采用根本不同的策略。在观察到的趋势的基础上，我们提出了一个简单的，分析模型的估计与基集不完整的错误。我们交叉验证此模型使用从NOMAD存储库获得的三元系统，并讨论我们的方法如何使计算材料数据库中存在的异构数据的比较。
英文摘要：
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages has only recently been scrutinized thoroughly, focusing on a specific task, namely selecting a popular density functional, and using unusually high, extremely precise numerical settings for investigating 71 monoatomic crystals. Little is known, however, about method- and code-specific uncertainties that arise under numerical settings that are commonly used in practice. We shed light on this issue by investigating the deviations in total and relative energies as a function of computational parameters. Using typical settings for basis sets and k-grids, we compare results for 71 elemental and 63 binary solids obtained by three different electronic-structure codes that employ fundamentally different strategies. On the basis of the observed trends, we propose a simple, analytical model for the estimation of the errors associated with the basis-set incompleteness. We cross-validate this model using ternary systems obtained from the NOMAD Repository and discuss how our approach enables the comparison of the heterogeneous data present in computational materials databases.
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