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

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. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.
Authors:
 [1] ; ORCiD logo [2] ; ORCiD logo [3] ; ORCiD logo [1] ; ORCiD logo [4] ;  [5] ;  [1] ;  [5] ; ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1] ;  [6] ;  [4] ;  [1] ; ORCiD logo [1]
  1. Duke Univ., Durham, NC (United States)
  2. Imperial College London, London (United Kingdom)
  3. Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC), Bellaterra (Spain)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  6. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 222; Journal Issue: C; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
Argonne National Laboratory, Argonne Leadership Computing Facility; National Science Foundation (NSF); USDOE Office of Science (SC), National Energy Research Scientific Computing Center (NERSC); Spanish Ministerio de Economia y Competitividad (MINECO)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICS AND COMPUTING; Density-Functional Theory; Kohn-Sham eigenvalue problem; Parallel computing
OSTI Identifier:
1421968