Distributed Multi-GPU Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase.

The presence of many degenerate d/f orbitals makes polynuclear transition-metal compounds, such as iron-sulfur clusters in nitrogenase, challenging for state-of-the-art quantum chemistry methods. To address this challenge, we present the first distributed multi-graphics processing unit (GPU) density matrix renormalization group (DMRG) algorithm suitable for modern high-performance computing (HPC) infrastructures. The central idea is to parallelize the most computationally intensive part─the multiplication of () operators with a trial wave function, where is the number of spatial orbitals, by combining operator parallelism for distributing the workload with a batched algorithm for performing contractions on GPU.

[Heredity analysis of main characters of nitrogen use efficiency in maize.].

With P1, P2, F1, F2, B1 and B2 generations of two combinations of maize with high nitrogen use efficiency, hereditary capacity and genetic progress of seventeen characters were studied. The random block design was used in the experiment. The results showed that the heritability of each traits was different at different N levels.