Density matrices in \(O(N)\) electronic structure calculations: theory and applications

DOI10.1016/S0010-4655(99)00221-0zbMath0996.81530arXivcond-mat/9810042OpenAlexW2007628141MaRDI QIDQ1613827

M. J. Gillan, D. R. Bowler

Publication date: 2 September 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/cond-mat/9810042

zbMATH Keywords

electronic ground stateiterative purification strategyorthogonal tight-binding theory

Mathematics Subject Classification ID

Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20)

Related Items

Implicit purification for temperature-dependent density matrices ⋮ Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit ⋮ Parallel sparse matrix multiplication for linear scaling electronic structure calculations ⋮ Wavelets for density matrix computation in electronic structure calculation ⋮ From atoms to crystals: a mathematical journey

Cites Work

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• Length-scale ill conditioning in linear-scaling DFT
• Some Recent Advances in Density Matrix Theory