Incomplete selected inversion for linear-scaling electronic structure calculations

Simon Etter

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arXiv · 2001.06211

Incomplete selected inversion for linear-scaling electronic structure calculations

Simon Etter

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Abstract

Pole Expansion and Selected Inversion (PEXSI) is an efficient scheme for evaluating selected entries of functions of large sparse matrices as required e.g. in electronic structure algorithms. We show that the triangular factorizations computed by the PEXSI scheme exhibit a localization property similar to that of matrix functions, and we present a modified PEXSI algorithm which exploits this observation to achieve linear scaling. To the best of our knowledge, the resulting incomplete PEXSI (iPEXSI) algorithm is the first linear-scaling algorithm which scales provably better than cubically even in the absence of localization, and we hope that this will help to further lower the critical system size where linear-scaling algorithms begin to outperform the diagonalization algorithm.

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Simon Etter. 2020-01-17. Incomplete selected inversion for linear-scaling electronic structure calculations. https://arxiv.org/abs/2001.06211

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