在高通量密度泛函理论中量化不确定性：AFLOW、Materials Project和OQMD的比较
Quantifying uncertainty in high-throughput density functional theory: a comparison of AFLOW, Materials Project, and OQMD
摘要：
高通量密度泛函理论（HT-DFT）计算的一个核心挑战是选择输入参数和后处理技术的组合，可以在所有材料类别中使用，同时还管理精度-成本权衡。为了研究这些参数选择的影响，我们整合了三个大型HT-DFT数据库：自动流（AFLOW），材料项目（MP）和开放量子材料数据库（OQMD），并比较了使用相同初始晶体结构计算的材料的每对数据库的报告属性。我们发现，HT-DFT形成能和体积通常比带隙和总磁化更具有可重复性;例如，一个显着的分数记录不同意是否材料是金属（高达7%）或磁性（高达15%）。计算的性质之间的差异高达0.105 eV/atom（相对绝对差值中位数，或MRAD，为6%），形成能为0.65 $^3$ /原子体积（MRAD为4%），0.21 eV（MRAD为9%），以及0.15 $μ_{\rm B}$ /分子式单位（8%的MRAD）的总磁化，可比较的DFT和实验之间的差异。我们跟踪一些较大的差异，涉及赝势的选择，DFT+U形式主义，和元素的参考状态，并认为进一步标准化的HT-DFT将有利于再现性。
英文摘要：
A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing accuracy-cost tradeoffs. To investigate the effects of these parameter choices, we consolidate three large HT-DFT databases: Automatic-FLOW (AFLOW), the Materials Project (MP), and the Open Quantum Materials Database (OQMD), and compare reported properties across each pair of databases for materials calculated using the same initial crystal structure. We find that HT-DFT formation energies and volumes are generally more reproducible than band gaps and total magnetizations; for instance, a notable fraction of records disagree on whether a material is metallic (up to 7%) or magnetic (up to 15%). The variance between calculated properties is as high as 0.105 eV/atom (median relative absolute difference, or MRAD, of 6%) for formation energy, 0.65 Å$^3$/atom (MRAD of 4%) for volume, 0.21 eV (MRAD of 9%) for band gap, and 0.15 $μ_{\rm B}$/formula unit (MRAD of 8%) for total magnetization, comparable to the differences between DFT and experiment. We trace some of the larger discrepancies to choices involving pseudopotentials, the DFT+U formalism, and elemental reference states, and argue that further standardization of HT-DFT would be beneficial to reproducibility.
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