Distributed Multi-GPU <i>Ab Initio</i> Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase

doi:10.1021/acs.jctc.3c01228

	*Distributed Multi-GPU Ab Initio* Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase**
	Xiang, Chunyang 1,2; Jia, Weile 1,2; Fang, Wei-Hai 3; Li, Zhendong 3
	2024-01-10
发表期刊	JOURNAL OF CHEMICAL THEORY AND COMPUTATION
ISSN	1549-9618
卷号	20 期号:2 页码:775-786
摘要	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) ab initio 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 O(K (2)) operators with a trial wave function, where K is the number of spatial orbitals, by combining operator parallelism for distributing the workload with a batched algorithm for performing contractions on GPU. With this new implementation, we are able to reach an unprecedentedly large bond dimension D = 14,000 on 48 GPUs (NVIDIA A100 80 GB SXM) for an active space model (114 electrons in 73 active orbitals) of the P-cluster, which is nearly 3 times larger than the bond dimensions reported in previous DMRG calculations for the same system using only central processing units (CPUs).
DOI	10.1021/acs.jctc.3c01228
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[21973003] ; National Natural Science Foundation of China[22288201] ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:001148244900001
出版者	AMER CHEMICAL SOC
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/38388
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Li, Zhendong
作者单位	1.Chinese Acad Sci, Inst Comp Technol, State Key Lab Processors, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100190, Peoples R China 3.Beijing Normal Univ, Coll Chem, Key Lab Theoret & Computat Photochem, Minist Educ, Beijing 100875, Peoples R China
推荐引用方式 GB/T 7714	Xiang, Chunyang,Jia, Weile,Fang, Wei-Hai,et al. Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2024,20(2):775-786.
APA	Xiang, Chunyang,Jia, Weile,Fang, Wei-Hai,&Li, Zhendong.(2024).Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,20(2),775-786.
MLA	Xiang, Chunyang,et al."Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 20.2(2024):775-786.