Sparse approximate matrix-matrix multiplication for density matrix purification with error control

DOI10.1016/j.jcp.2021.110354OpenAlexW3081915641WikidataQ114163460 ScholiaQ114163460MaRDI QIDQ2124393

Emanuel H. Rubensson, Anton G. Artemov

Publication date: 11 April 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2005.10680

zbMATH Keywords

sparse matriceserror controlelectronic structure calculationsdensity matrix methods

Mathematics Subject Classification ID

Numerical linear algebra (65Fxx) Computer aspects of numerical algorithms (65Yxx) Applications of quantum theory to specific physical systems (81Vxx)

Uses Software

• SpAMM
• Ergo

Cites Work

• Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
• A general parallel sparse-blocked matrix multiply for linear scaling SCF theory
• Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics
• An Optimized Sparse Approximate Matrix Multiply for Matrices with Decay
• Parallel sparse matrix multiplication for linear scaling electronic structure calculations
• Massively parallel sparse matrix function calculations with NTPoly