广义正则k点网格的效率
Efficiency of Generalized Regular k-point Grids
摘要：
大多数DFT从业者使用规则网格（Monkhorst-Pack，MP）在Brillioun区域进行积分。虽然规则的网格是自然的选择，易于生成，更一般的网格，其生成矢量不仅仅是整数划分的倒易晶格矢量，通常是更有效的。\cite{wisesa2016efficient}我们证明了\emph{generalized regular}（GR）网格与Monkhorst-Pack（MP）和\emph{simultaneously commensurate}（SC）网格相比的效率。在金属的情况下，对于1 meV/原子的总能量精度，GR网格平均比MP网格快60%，比SC网格快20%。GR网格在选择\kb点密度方面也有更大的自由度，使从业者能够以最小的计算成本实现目标精度。
英文摘要：
Most DFT practitioners use regular grids (Monkhorst-Pack, MP) for integrations in the Brillioun zone. Although regular grids are the natural choice and easy to generate, more general grids whose generating vectors are not merely integer divisions of the reciprocal lattice vectors, are usually more efficient.\cite{wisesa2016efficient} We demonstrate the efficiency of \emph{generalized regular} (GR) grids compared to Monkhorst-Pack (MP) and \emph{simultaneously commensurate} (SC) grids. In the case of metals, for total energy accuracies of one meV/atom, GR grids are 60\% faster on average than MP grids and 20\% faster than SC grids. GR grids also have greater freedom in choosing the \kb-point density, enabling the practitioner to achieve a target accuracy with the minimum computational cost.
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