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• W3100909965 startingPage "1233" @default.
• W3100909965 abstract "As it stands, density matrix purification is a powerful tool for linear scaling electronic structure calculations. The convergence is rapid and depends only weakly on the band gap. However, as will be shown in this letter, there is room for improvements. The key is to allow for nonmonotonicity in the recursive polynomial expansion. On the basis of this idea, new purification schemes are proposed that require only half the number of matrix-matrix multiplications compared to previous schemes. The speedup is essentially independent of the location of the chemical potential and increases with decreasing band gap." @default.
• W3100909965 created "2020-11-23" @default.
• W3100909965 creator A5068851533 @default.
• W3100909965 date "2011-04-26" @default.
• W3100909965 modified "2023-09-23" @default.
• W3100909965 title "Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density Matrix" @default.
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• W3100909965 doi "https://doi.org/10.1021/ct2001705" @default.
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