.png){kind=icon}
返回
Sparse approximate matrix-matrix multiplication for density matrix purification with error control
.png){kind=icon}
OA
AI
DOI：10.1016/j.jcp.2021.110354.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
We propose an accelerated density matrix purification scheme with error control. The method makes use of the scale-and-fold acceleration technique and screening of submatrix products in the block-sparse matrix-matrix multiplies to reduce the computational cost. An error bound and a parameter sweep are combined to select a threshold value for the screening, such that the error can be controlled. We evaluate the performance of the method in comparison to purification without acceleration and without submatrix product screening. (C) 2021 The Author(s). Published by Elsevier Inc.
Keyword:
Electronic structure calculations
Density matrix methods
Error control
Sparse matrices
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.8
论文数:
1.6W
被引数:
7.4W
机构
引用论文
Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density MatrixOAAI
.png){kind=icon}
OAAI分享收藏分享收藏Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP具有数万个原子的线性缩放密度泛函理论: 使用ONETEP扩展计算的范围和规模
PREAI
分享收藏
分享收藏
查看更多内容