ELSI Publications

  1. V. Yu et al., ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers, Computer Physics Communications 222, 267-285 (2018).

 ELPA References

  1. P. Kus et al., Optimizations of the Eigensolvers in the ELPA Library, Parallel Computing 85, 167-177 (2019).
  2. A. Marek et al., The ELPA Library: Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science, Journal of Physics: Condensed Matter 26, 213201 (2014).
  3. T. Auckenthaler et al., Parallel Solution of Partial Symmetric Eigenvalue Problems from Electronic Structure Calculations, Parallel Computing 37, 783-794 (2011).

libOMM References

  1. F. Corsetti, The Orbital Minimization Method for Electronic Structure Calculations with Finite-Range Atomic Basis Sets, Computer Physics Communications 185, 873-883 (2014).

PEXSI References

  1. M. Jacquelin et al., PSelInv – A Distributed Memory Parallel Algorithm for Selected Inversion: The Non-Symmetric Case, Parallel Computing 74, 84-98 (2018).
  2. W. Jia and L. Lin, Robust Determination of the Chemical Potential in the Pole Expansion and Selected Inversion Method for Solving Kohn-Sham Density Functional Theory, The Journal of Chemical Physics 147, 144107 (2017).
  3. M. Jacquelin et al., PSelInv – A Distributed Memory Parallel Algorithm for Selected Inversion: The Symmetric Case, ACM Transactions on Mathematical Software 43, 21-28 (2016).
  4. L. Lin et al., SIESTA-PEXSI: Massively Parallel Method for Efficient and Accurate Ab Initio Materials Simulation without Matrix Diagonalization, Journal of Physics: Condensed Matter 26, 305503 (2014).
  5. L. Lin et al., Accelerating Atomic Orbital-Based Electronic Structure Calculation via Pole Expansion and Selected Inversion, Journal of Physics: Condensed Matter 25, 295501 (2013).
  6. L. Lin et al., Fast Algorithm for Extracting the Diagonal of the Inverse Matrix with Application to the Electronic Structure Analysis of Metallic Systems, Communications in Mathematical Sciences 7, 755-777 (2009).

EigenExa References

  1. T. Imamura et al., Development of a high-Performance eigensolver on a peta-scale next-generation supercomputer system, Progress in Nuclear Science and Technology 2, 643-650 (2011).
  2. T. Fukaya and T. Imamura, Performance evaluation of the EigenExa eigensolver on Oakleaf-FX: tridiagonalization versus pentadiagonalization, In 2015 IEEE International Parallel and Distributed Processing Symposium Workshop, 960-969 (2015).

SLEPc-SIPs References

  1. M. Keçeli et al., SIESTA‐SIPs: Massively Parallel Spectrum-Slicing Eigensolver for an Ab Initio Molecular Dynamics Package, Journal of Computational Chemistry 39, 1806-1814 (2018).
  2. M. Keçeli et al., Shift-and-Invert Parallel Spectral Transformation Eigensolver: Massively Parallel Performance for Density-Functional Based Tight-Binding, Journal of Computational Chemistry 37, 448-459 (2016).
  3. C. Campos and J. E. Roman, Strategies for Spectrum Slicing Based on Restarted Lanczos Methods, Numerical Algorithms 60, 279-295 (2012).
  4. H. Zhang et al., SIPs: Shift-and-Invert Parallel Spectral Transformations, ACM Transactions on Mathematical Software 33, 9 (2007).

NTPoly References

  1. W. Dawson and T. Nakajima, Massively parallel sparse matrix function calculations with NTPoly, Computer Physics Communications 225, 154-165 (2018).