Sparse approximate matrix-matrix multiplication for density matrix purification with error control
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Publication:2124393
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
Numerical linear algebra (65Fxx) Computer aspects of numerical algorithms (65Yxx) Applications of quantum theory to specific physical systems (81Vxx)
Uses Software
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