.png){kind=icon}
.png){kind=icon}
Return
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}
Share.png){kind=icon}
Save
Abstract
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.
Keywords:
Electronic structure calculations
Density matrix methods
Error control
Sparse matrices
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
3.8
Papers:
1.5W
Citations:
7.4W