PEXSI
Citing PEXSI

If you use PEXSI for electronic structure calculation in general, please cite the following two papers.

@Article{CMS2009,
Title                    = {Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems},
Author                   = {Lin, L. and Lu, J. and Ying, L. and Car, R. and E, W.},
Journal                  = {Comm. Math. Sci.},
Year                     = {2009},
Pages                    = {755},
Volume                   = {7}
}

@Article{JCPM2013,
Title                    = {Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion},
Author                   = {Lin, L. and Chen, M. and Yang, C. and He, L.},
Journal                  = {J. Phys. Condens. Matter},
Year                     = {2013},
Pages                    = {295501},
Volume                   = {25}
}


More 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, J. Phys. Condens. Matter 26, 305503, 2014 [journal]

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]