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}
}


If you use PEXSI for selected inversion, please also cite the following paper.

@Article{TOMS2016,
Title                    = {{PSelInv}--A distributed memory parallel algorithm for selected inversion: the symmetric case},
Author                   = {Jacquelin, M. and Lin, L. and Yang, C.},
Journal                  = {ACM Trans. Math. Software},
Year                     = {2016},
Volume                   = {in press}
}


More references on method development:

M. Jacquelin, L. Lin, N. Wichmann and C. Yang, Enhancing the scalability and load balancing of the parallel selected inversion algorithm via tree-based asynchronous communication, , IEEE IPDPS, 192, 2016 [arXiv]

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]

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]

Some references on applications of PEXSI

W. Hu, L. Lin, C. Yang, J. Dai and J. Yang, Edge-modified phosphorene nanoflake heterojunctions as highly efficient solar cells, Nano Lett. 16 1675, 2016

W. Hu, L. Lin and C. Yang, DGDFT: A massively parallel method for large scale density functional theory calculations, J. Chem. Phys. 143, 124110, 2015

W. Hu, L. Lin and C. Yang, Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory, Phys. Chem. Chem. Phys. 17, 31397, 2015

W. Hu, L. Lin, C. Yang and J. Yang, Electronic structure of large-scale graphene nanoflakes, J. Chem. Phys. 141, 214704, 2014