基于k点密度的密度泛函理论中材料性质的不确定性量化
Uncertainty Quantification for Materials Properties in Density Functional Theory with k-Point Density
摘要：
在过去的五年中出现了许多计算数据库，这些数据库报告了用密度泛函理论计算的材料性质。这些数据库中的属性通常被计算到通过选择用于布里渊区积分的基组和k点密度而设置的精度。我们确定如何从伯奇状态方程的29种过渡金属和铝在三种常见的结构- fcc，bcc和hcp -相关的k点密度和精度的能量的属性的精度。我们表明，平衡体积，体积模量，体积模量的压力导数的精度与k-点密度和能量的精度，遵循近似的幂律相关良好。我们推荐k点密度作为收敛参数，因为它计算效率高，易于用作直接输入参数，并且与属性精度以及能量精度相关。我们预测，高通量DFT数据库中常见的k点密度选择会导致体积精度为0.1%、体积弹性模量为1%、压力导数为10%。
英文摘要：
Many computational databases emerged over the last five years that report material properties calculated with density functional theory. The properties in these databases are commonly calculated to a precision that is set by choice of the basis set and the k-point density for the Brillouin zone integration. We determine how the precision of properties obtained from the Birch equation of state for 29 transition metals and aluminum in the three common structures -- fcc, bcc, and hcp -- correlate with the k-point density and the precision of the energy. We show that the precision of the equilibrium volume, bulk modulus, and the pressure derivative of the bulk modulus correlate comparably well with the k-point density and the precision of the energy, following an approximate power law. We recommend the k-point density as the convergence parameter because it is computationally efficient, easy to use as a direct input parameter, and correlates with property precision at least as well as the energy precision. We predict that common k-point density choices in high throughput DFT databases result in precision for the volume of 0.1%, the bulk modulus of 1%, and the pressure derivative of 10%.
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