ELSI Publications

  1. V. Yu et al., ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers, Comput. Phys. Commun. 222, 267 (2018).

ELSI Meetings

  1. ELSI Conference 2018 (Richmond, VA, USA, August 2018).
  2. ELSI Connector Meeting 2017 (Duke University, Durham, NC, USA, August 2017).
  3. ELSI Connector Meeting 2016 (University of California Berkeley, Berkeley, CA, USA, August 2016).
  4. ELSI Interchange Kickoff Meeting (Duke University, Durham, NC, USA, August 2015).

 ELPA References

  1. A. Marek et al., The ELPA Library: Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science, J. Phys. Condens. Matter 26, 213201 (2014).
  2. T. Auckenthaler, Highly Scalable Eigensolvers for Petaflop Applications (Ph. D. thesis), Technische Universität München (2012).
  3. T. Auckenthaler et al., Parallel Solution of Partial Symmetric Eigenvalue Problems from Electronic Structure Calculations, Parallel Comput. 37, 783 (2011).

libOMM References

  1. J. Lu and H. Yang, Preconditioning Orbital Minimization Method for Planewave Discretization, Multiscale Model. Simul. 15, 254 (2017).
  2. J. Lu and K. Thicke, Orbital Minimization Method with l1 Regularization, J. Comput. Phys. 336, 87 (2017).
  3. F. Corsetti, The Orbital Minimization Method for Electronic Structure Calculations with Finite-Range Atomic Basis Sets, Comput. Phys. Commun. 185, 873 (2014).

NTPoly References

  1. W. Dawson and T. Nakajima, Massively parallel sparse matrix function calculations with NTPoly, Comput. Phys. Commun. 225, 154 (2018).

PEXSI References

  1. 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, J. Chem. Phys. 147, 144107 (2017).
  2. M. Jacquelin et al., PSelInv – A Distributed Memory Parallel Algorithm for Selected Inversion: The Symmetric Case, ACM Trans. Math. Softw. 43, 21 (2016).
  3. L. Lin et al., SIESTA-PEXSI: Massively Parallel Method for Efficient and Accurate Ab Initio Materials Simulation without Matrix Diagonalization, J. Phys. Condens. Matter 26, 305503 (2014).
  4. L. Lin et al., Accelerating Atomic Orbital-Based Electronic Structure Calculation via Pole Expansion and Selected Inversion, J. Phys. Condens. Matter 25, 295501 (2013).
  5. L. Lin et al., 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).

SLEPc-SIPs References

  1. M. Keçeli et al., SIESTA‐SIPs: Massively Parallel Spectrum-Slicing Eigensolver for an Ab Initio Molecular Dynamics Package, J. Comput. Chem 39, 1806 (2018).
  2. M. Keçeli et al., Shift-and-Invert Parallel Spectral Transformation Eigensolver: Massively Parallel Performance for Density-Functional Based Tight-Binding, J. Comput. Chem 37, 459 (2016).
  3. C. Campos and J. E. Roman, Strategies for Spectrum Slicing Based on Restarted Lanczos Methods, Numer. Algor. 60, 279 (2012).
  4. H. Zhang et al., SIPs: Shift-and-Invert Parallel Spectral Transformations, ACM Trans. Math. Softw. 33, 9 (2007).