最优广义Monkhorst-Pack网格的快速生成
Rapid Generation of Optimal Generalized Monkhorst-Pack Grids
摘要：
晶体材料性质的计算建模已成为材料研究中越来越重要的一个方面，每年在世界各地的科学计算中心消耗数亿CPU小时，如果不是更多的话。在这种计算中的常规操作是对布里渊区上的积分的评估。我们以前已经证明，使用广义Monkhorst-Pack k点网格执行这样的积分可以使这些计算的速度相对于广泛使用的传统Monkhorst-Pack网格大约增加一倍，并且可以通过查询预先生成的网格的免费的、互联网可访问的数据库来快速生成这样的网格。为了促进广义k点网格的广泛使用，我们提出了新的算法，允许快速生成优化的广义Monkhorst-Pack网格上飞，一个开源库，以方便他们集成到外部软件包，和一个开源的数据库工具，可以离线使用的实现。我们还提出了我们的算法的速度从无机晶体结构数据库中随机选择的结构的基准。对于对应于晶格点之间至少50埃的真实空间超晶胞的网格，这足以使几乎所有材料的密度泛函理论计算收敛在1 meV/原子内，我们的算法在单个处理核心上平均0.19秒内找到优化的网格。对于实空间格点之间的100埃，我们的算法平均在不到5秒的时间内找到最佳网格。
英文摘要：
Computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centres around the world each year, if not more. A routine operation in such calculations is the evaluation of integrals over the Brillouin zone. We have previously demonstrated that performing such integrals using generalized Monkhorst-Pack k-point grids can roughly double the speed of these calculations relative to the widely-used traditional Monkhorst-Pack grids, and such grids can be rapidly generated by querying a free, internet-accessible database of pre-generated grids. To facilitate the widespread use of generalized k-point grids, we present new algorithms that allow rapid generation of optimized generalized Monkhorst-Pack grids on the fly, an open-source library to facilitate their integration into external software packages, and an open-source implementation of the database tool that can be used offline. We also present benchmarks of the speed of our algorithms on structures randomly selected from the Inorganic Crystal Structure Database. For grids that correspond to a real-space supercell with at least 50 angstroms between lattice points, which is sufficient to converge density functional theory calculations within 1 meV/atom for nearly all materials, our algorithm finds optimized grids in an average of 0.19 seconds on a single processing core. For 100 angstroms between real-space lattice points, our algorithm finds optimal grids in less than 5 seconds on average.
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