大规模并行量子化学密度矩阵重整化群方法
Massively parallel quantum chemical density matrix renormalization group method
摘要：
本文首次尝试利用超级计算机平台进行量子化学密度矩阵重整化群（QC-DMRG）计算。我们已经开发了基于内部MPI全局内存库的并行方案，该库结合了操作员和对称扇区并行性，并在三种不同的分子上测试了其性能，这些分子都是典型的QC-DMRG计算候选者。在最大的计算的情况下，这是固氮酶FeMo辅因子簇的活性空间包括113个电子在76个轨道和键尺寸等于6000，我们的并行方法扩展到约2000个CPU核心。
英文摘要：
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.
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