Real-space parallel density matrix renormalization group with adaptive boundaries
Fu-Zhou Chen(陈富州)1, Chen Cheng(程晨)1, and Hong-Gang Luo(罗洪刚)1,2,†
1 School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, China; 2 Beijing Computational Science Research Center, Beijing 100084, China
Abstract We propose an improved real-space parallel strategy for the density matrix renormalization group (DMRG) method, where boundaries of separate regions are adaptively distributed during DMRG sweeps. Our scheme greatly improves the parallel efficiency with shorter waiting time between two adjacent tasks, compared with the original real-space parallel DMRG with fixed boundaries. We implement our new strategy based on the message passing interface (MPI), and dynamically control the number of kept states according to the truncation error in each DMRG step. We study the performance of the new parallel strategy by calculating the ground state of a spin-cluster chain and a quantum chemical Hamiltonian of the water molecule. The maximum parallel efficiencies for these two models are 91% and 76% in 4 nodes, which are much higher than the real-space parallel DMRG with fixed boundaries.
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11674139, 11834005, and 11904145) and the Program for Changjiang Scholars and Innovative Research Team in Universities, China (Grant No. IRT-16R35).
Corresponding Authors:
Hong-Gang Luo
E-mail: luohg@lzu.edu.cn
Cite this article:
Fu-Zhou Chen(陈富州), Chen Cheng(程晨), and Hong-Gang Luo(罗洪刚) Real-space parallel density matrix renormalization group with adaptive boundaries 2021 Chin. Phys. B 30 080202
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