Computing Localized Representations of the Kohn--Sham Subspace Via Randomization and Refinement
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Publication:4597613
DOI10.1137/16M1098589zbMath1382.82022arXiv1604.06830OpenAlexW2749486767MaRDI QIDQ4597613
Lin Lin, Lexing Ying, Anil Damle
Publication date: 13 December 2017
Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1604.06830
localizationKohn-Sham density functional theorycolumn pivoted QR factorizationselected columns of the density matrix
Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10) Applications to the sciences (65Z05) Molecular physics (81V55)
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Uses Software
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