Implementation of ultrasoft pseudopotentials in large-scale grid-based electronic structure calculations
Implementation of ultrasoft pseudopotentials in large-scale grid-based electronic structure calculations
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DOI：
10.1103/physrevb.76.085108
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发表时间：
2007-08-01
影响因子：
3.7
通讯作者：
Bernholc, J.
中科院分区：
文献类型：
--
作者：
Hodak, Miroslav;Wang, Shuchun;Bernholc, J.
介绍了范德比尔特超软赝势在实空间电子结构网格计算中的应用。这些赝势的有效利用需要使用不同的网格（i）波函数，（ii）电荷密度，和（iii）原子核半径内的尖峰算子。不同网格之间的高阶插值对精度很重要，微分算子的高阶离散化也是如此。然而，效率也是至关重要的，特别是在并行化数百或数千个处理器时。我们描述的算法和程序，用于实现一个有效的实施，在真实空间的多重网格代码，并提供测试结果的第一行picolics，散装过渡金属，和节能量子分子动力学的水。代码在现代并行超级计算机（如Cray XT 3和XT 4）上的数千个处理器上高效并行。
An implementation of Vanderbilt ultrasoft pseudopotentials in real-space grid-based electronic structure calculations is presented. Efficient utilization of these pseudopotentials requires the use of different grids for (i) wave functions, (ii) charge density, and (iii) sharply peaked operators within the atomic core radii. High-order interpolation between the various grids is important for accuracy, as is high-order discretization for the differential operators. However, efficiency is also of paramount importance, especially when parallelizing over hundreds or thousands of processors. We describe algorithms and procedures used to achieve an effective implementation in the real-space multigrid code, and provide test results for first-row diatomics, bulk transition metals, and energy-conserving quantum molecular dynamics of water. The code parallelizes efficiently over several thousands of processors on modern parallel supercomputers, such as the Cray XT3 and XT4.