Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory

doi:10.1016/j.cpc.2020.107613

	Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory
	Shang, Honghui 1; Liang, WanZhen 2,3,4,5; Zhang, Yunquan 1; Yang, Jinlong 6,7
	2021
发表期刊	COMPUTER PHYSICS COMMUNICATIONS
ISSN	0010-4655
卷号	258 页码:11
摘要	The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented into the all-electron, numeric atom-centered orbitals electronic structure package FHI-aims. It is found that the bottleneck for large scale applications is the computation of the response density matrix, which scales as O(N-3). Here for the response properties with respect to the homogeneous electric field, we present an efficient parallel linear scaling algorithm for the response density matrix calculation. Our scheme is based on the second-order trace-correcting purification and the parallel sparse matrix-matrix multiplication algorithms. The new scheme reduces the formal scaling from O(N-3) to O(N), and shows good parallel scalability over tens of thousands of cores. As demonstrated by extensive validation, we achieve a rapid computation of accurate polarizabilities using DFPT. Finally, the computational efficiency of this scheme has been illustrated by making the scaling tests and scalability tests on massively parallel computer systems. (C) 2020 Elsevier B.V. All rights reserved.
关键词	Density-functional perturbation theory Linear scaling MPI Numeric atomic orbitals Density-function theory
DOI	10.1016/j.cpc.2020.107613
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2018YFB0704002] ; National Key Research and Development Program of China[CARCH4205] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDC01040100]
WOS研究方向	Computer Science ; Physics
WOS类目	Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:000587360000042
出版者	ELSEVIER
引用统计	被引频次：6[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/2XEOYT63/16006
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Shang, Honghui
作者单位	1.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China 2.Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Fujian, Peoples R China 3.Xiamen Univ, Collaborat Innovat Ctr Chem Energy Mat, Xiamen 361005, Fujian, Peoples R China 4.Xiamen Univ, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China 5.Xiamen Univ, Coll Chem & Chem Engn, Dept Chem, Xiamen 361005, Fujian, Peoples R China 6.Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China 7.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Shang, Honghui,Liang, WanZhen,Zhang, Yunquan,et al. Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory[J]. COMPUTER PHYSICS COMMUNICATIONS,2021,258:11.
APA	Shang, Honghui,Liang, WanZhen,Zhang, Yunquan,&Yang, Jinlong.(2021).Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory.COMPUTER PHYSICS COMMUNICATIONS,258,11.
MLA	Shang, Honghui,et al."Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory".COMPUTER PHYSICS COMMUNICATIONS 258(2021):11.