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ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Publication ,  Journal Article
Yu, VWZ; Corsetti, F; García, A; Huhn, WP; Jacquelin, M; Jia, W; Lange, B; Lin, L; Lu, J; Mi, W; Seifitokaldani, A; Vázquez-Mayagoitia, Á ...
Published in: Computer Physics Communications
January 1, 2018

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn–Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn–Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn–Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures. Program summary Program title: ELSI Interface Program Files doi: http://dx.doi.org/10.17632/y8vzhzdm62.1 Licensing provisions: BSD 3-clause Programming language: Fortran 2003, with interface to C/C++ External routines/libraries: MPI, BLAS, LAPACK, ScaLAPACK, ELPA, libOMM, PEXSI, ParMETIS, SuperLU_DIST Nature of problem: Solving the electronic structure from a generalized or standard eigenvalue problem in calculations based on Kohn–Sham density functional theory (KS-DFT). Solution method: To connect the KS-DFT codes and the KS electronic structure solvers, ELSI provides a unified software interface with reasonable default parameters, hierarchical control over the interface and the solvers, and automatic conversions between input and internal working matrix formats. Supported solvers are: ELPA (dense generalized eigensolver), libOMM (orbital minimization method), and PEXSI (pole expansion and selected inversion method). Restrictions: The ELSI interface requires complete information of the Hamiltonian matrix.

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Published In

Computer Physics Communications

DOI

ISSN

0010-4655

Publication Date

January 1, 2018

Volume

222

Start / End Page

267 / 285

Related Subject Headings

  • Nuclear & Particles Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 46 Information and computing sciences
  • 08 Information and Computing Sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences
 

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Yu, V. W. Z., Corsetti, F., García, A., Huhn, W. P., Jacquelin, M., Jia, W., … Blum, V. (2018). ELSI: A unified software interface for Kohn–Sham electronic structure solvers. Computer Physics Communications, 222, 267–285. https://doi.org/10.1016/j.cpc.2017.09.007
Yu, V. W. Z., F. Corsetti, A. García, W. P. Huhn, M. Jacquelin, W. Jia, B. Lange, et al. “ELSI: A unified software interface for Kohn–Sham electronic structure solvers.” Computer Physics Communications 222 (January 1, 2018): 267–85. https://doi.org/10.1016/j.cpc.2017.09.007.
Yu VWZ, Corsetti F, García A, Huhn WP, Jacquelin M, Jia W, et al. ELSI: A unified software interface for Kohn–Sham electronic structure solvers. Computer Physics Communications. 2018 Jan 1;222:267–85.
Yu, V. W. Z., et al. “ELSI: A unified software interface for Kohn–Sham electronic structure solvers.” Computer Physics Communications, vol. 222, Jan. 2018, pp. 267–85. Scopus, doi:10.1016/j.cpc.2017.09.007.
Yu VWZ, Corsetti F, García A, Huhn WP, Jacquelin M, Jia W, Lange B, Lin L, Lu J, Mi W, Seifitokaldani A, Vázquez-Mayagoitia Á, Yang C, Yang H, Blum V. ELSI: A unified software interface for Kohn–Sham electronic structure solvers. Computer Physics Communications. 2018 Jan 1;222:267–285.
Journal cover image

Published In

Computer Physics Communications

DOI

ISSN

0010-4655

Publication Date

January 1, 2018

Volume

222

Start / End Page

267 / 285

Related Subject Headings

  • Nuclear & Particles Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 46 Information and computing sciences
  • 08 Information and Computing Sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences