Real-space parallel density matrix renormalization group with adaptive boundaries

doi:10.1088/1674-1056/abeb08

中国物理B ›› 2021, Vol. 30 ›› Issue (8): 80202-080202.doi: 10.1088/1674-1056/abeb08

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

收稿日期:2020-11-30 修回日期:2021-02-10 接受日期:2021-03-02 出版日期:2021-07-16 发布日期:2021-07-16
通讯作者: Hong-Gang Luo E-mail:luohg@lzu.edu.cn
基金资助:
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).

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

Received:2020-11-30 Revised:2021-02-10 Accepted:2021-03-02 Online:2021-07-16 Published:2021-07-16
Contact: Hong-Gang Luo E-mail:luohg@lzu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: density matrix renormalization group, strongly correlated systems, message passing interface

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.

Key words: density matrix renormalization group, strongly correlated systems, message passing interface

中图分类号: (Computational techniques; simulations)

02.70.-c

71.10.Fd (Lattice fermion models (Hubbard model, etc.)) 71.27.+a (Strongly correlated electron systems; heavy fermions) 05.10.Cc (Renormalization group methods)

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[J]. 中国物理B, 2021, 30(8): 80202-080202.

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[J]. Chin. Phys. B, 2021, 30(8): 80202-080202.

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Real-space parallel density matrix renormalization group with adaptive boundaries

Real-space parallel density matrix renormalization group with adaptive boundaries

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