PEXSI
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References

L. Lin, A. Garcia, G. Huhs and C. Yang, SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization, [arXiv]

M. Jacquelin, L. Lin and C. Yang, PSelInv – A Distributed Memory Parallel Algorithm for Selected Inversion : the Symmetric Case [arXiv]

L. Lin, M. Chen, C. Yang and L. He, Accelerating atomic orbital-based electronic structure calculation via pole expansion and elected inversion, J. Phys. Condens. Matter 25, 295501, 2013 [journal]

L. Lin, C. Yang, J. Meza, J. Lu, L. Ying and W. E, SelInv – An algorithm for selected inversion of a sparse symmetric matrix, ACM Trans. Math. Software 37, 40, 2011 [journal]

L. Lin, C. Yang, J. Lu, L. Ying and W. E, A Fast Parallel algorithm for selected inversion of structured sparse matrices with application to 2D electronic structure calculations, SIAM J. Sci. Comput. 33, 1329, 2011 [journal]

L. Lin, J. Lu, L. Ying, R. Car and W. E, Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems, Commun. Math. Sci. 7, 755, 2009 [journal]

L. Lin, J. Lu, L. Ying and W. E, Pole-based approximation of the Fermi-Dirac function, Chin. Ann. Math. 30B, 729, 2009 [journal]