Development of Parallel Algorithm for Highly Accurate QuantumChemistry Calculations

我开发并实现了一种高精度的纳米分子量子化学计算的并行算法，该算法高效地运行在K计算机等超级计算机上，并计算了碳材料的相互作用能。该算法在20000多个节点上表现出较高的计算和并行化性能，因为计算和数据分布均匀，通信数据量小，并利用BLAS库进行高效的矩阵运算。

I developed and implemented a parallel algorithm of high-accuracy quantum chemistry calculations for nano-sized molecules which efficiently works on supercomputers such as the K computer, and calculated interaction energies of carbon materials. The algorithm shows high performance of computation and parallelization on more than 20000 nodes because of equal distributions of computation and data, a small amount of communication data, and efficient matrix operations with the BLAS library.