Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase
文献类型：期刊论文
| 作者 | Xiang, Chunyang2,3; Jia, Weile2,3; Fang, Wei-Hai1; Li, Zhendong1 |
| 刊名 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION
 |
| 出版日期 | 2024-01-10 |
| 卷号 | 20期号:2页码:775-786 |
| ISSN号 | 1549-9618 |
| DOI | 10.1021/acs.jctc.3c01228 |
| 英文摘要 | 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). |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:001148244900001 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.204/handle/2XEOYT63/38387]  |
| 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.Beijing Normal Univ, Coll Chem, Key Lab Theoret & Computat Photochem, Minist Educ, Beijing 100875, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Inst Comp Technol, State Key Lab Processors, Beijing 100190, 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. |
入库方式： OAI收割
来源：计算技术研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。