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).

ELSI Meetings

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

 ELSI Posters and Talks

  1. V. Yu et al., ELSI Interface: Status and Plans, ELSI Connector Meeting 2017 (2017).
  2. W. P. Huhn et al., Proposal for a Performance and Scaling Benchmark Set for Electronic Structure Calculations, ELSI Connector Meeting 2017 (2017, video).
  3. V. Yu et al., ELSI: A Unified Software Interface to Solve or Circumvent the Kohn-Sham Eigenvalue Problem, APS March Meeting 2017 (2017).
  4. W. P. Huhn et al., GPU-Accelerated Large-Scale Electronic Structure Theory on Titan with a First-Principles All-Electron Code, APS March Meeting 2017 (2017).
  5. V. Yu et al., The ELSI Infrastructure to Solve or Circumvent the Kohn-Sham Eigenvalue Problem (poster), The 2017 NSF Software Infrastructure for Sustained Innovation (SI2) Principal Investigator Conference (2017).
  6. V. Yu and V. Blum, ELSI Interface Status Update, 2016 ELSI Connector Meeting (2016).
  7. V. Yu et al., The ELSI Infrastructure to Solve or Circumvent the Kohn-Sham Eigenvalue Problem (poster),  FHI-aims Developers’ and Users’ Meeting 2016 (2016).
  8. B. Lange et al., ELSI – Infrastructure for Scalable Electronic Structure Theory (poster), The 2016 NSF Software Infrastructure for Sustained Innovation (SI2) Principal Investigator Conference (2016).

ELPA Publications

  1. 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).
  2. T. Auckenthaler et al., Parallel Solution of Partial Symmetric Eigenvalue Problems from Electronic Structure Calculations, Parallel Computing, 37, 783-794 (2011).

OMM Publications

  1. J. Lu and H. Yang, Preconditioning Orbital Minimization Method for Planewave Discretization, Multiscale Modeling & Simulation, 15, 254-273 (2017).
  2. J. Lu and K. Thicke, Orbital Minimization Method with l1 Regularization, Journal of Computational Physics, 336, 87-103 (2017).
  3. F. Corsetti, The Orbital Minimization Method for Electronic Structure Calculations with Finite-Range Atomic Basis Sets, Computer Physics Communications, 185, 873-883 (2014).

PEXSI Publications

  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, The Journal of Chemical Physics, 147, 144107 (2017).
  2. M. Jacquelin et al., PSelInv – A Distributed Memory Parallel Algorithm for Selected Inversion: The Symmetric Case, ACM Transactions on Mathematical Software, 43, 21 (2016).
  3. 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).
  4. 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).
  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, Communications in Mathematical Sciences, 7, 755-777 (2009).