论文标题
大量平行的量子化学密度矩阵重新归一化组方法
Massively parallel quantum chemical density matrix renormalization group method
论文作者
论文摘要
对于我们的最佳知识，我们提出了利用量子化学密度矩阵重新归一化组（QC-DMRG）计算的超级计算机平台的首次尝试。我们基于内部MPI全球内存库开发了并行方案，该方案结合了操作员和对称扇区并行性，并在三个不同的分子上测试了其性能，所有这些分子都是QC-DMRG计算的典型候选者。如果计算最大的是，那是氮酶辅助伴侣簇，其活性空间包含113个轨道和等于6000的键尺寸的113个电子，我们的平行方法缩放到大约2000 cpu核心。
We present, to the best of our knowlegde, the first attempt to exploit the supercomputer platform for quantum chemical density matrix renormalization group (QC-DMRG) calculations. We have developed the parallel scheme based on the in-house MPI global memory library, which combines operator and symmetry sector parallelisms, and tested its performance on three different molecules, all typical candidates for QC-DMRG calculations. In case of the largest calculation, which is the nitrogenase FeMo cofactor cluster with the active space comprising 113 electrons in 76 orbitals and bond dimension equal to 6000, our parallel approach scales up to approximately 2000 CPU cores.
