Low communication high performance ab initio density matrix renormalization group algorithms

• Published in: The Journal of chemical physics Vol. 154; no. 22; p. 224116
• Main Authors: Zhai, Huanchen, Chan, Garnet Kin-Lic
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 14.06.2021
• Subjects: Algorithms; Benzene; Central processing units; CPUs; Density; Distributed memory; Electrons; High performance computing; Mathematical analysis; Microprocessors; Orbitals
• ISSN: 0021-9606; 1089-7690; 1520-9032; 1089-7690
• DOI: 10.1063/5.0050902

There has been recent interest in the deployment of ab initio density matrix renormalization group (DMRG) computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio DMRG algorithm that connects it to the conceptually simpler and advantageous sum of the sub-Hamiltonian approach. Starting from this framework, we further explore a hierarchy of parallelism strategies that includes (i) parallelism over the sum of sub-Hamiltonians, (ii) parallelism over sites, (iii) parallelism over normal and complementary operators, (iv) parallelism over symmetry sectors, and (v) parallelism within dense matrix multiplications. We describe how to reduce processor load imbalance and the communication cost of the algorithm to achieve higher efficiencies. We illustrate the performance of our new open-source implementation on a recent benchmark ground-state calculation of benzene in an orbital space of 108 orbitals and 30 electrons, with a bond dimension of up to 6000, and a model of the FeMo cofactor with 76 orbitals and 113 electrons. The observed parallel scaling from 448 to 2800 central processing unit cores is nearly ideal.