Abstract
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of nonorthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite nonperiodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an opensource software interface to facilitate the implementation and optimal use of highperformance solver libraries covering cubic scaling eigensolvers, linear scaling densitymatrixbased algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spinpolarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHIaims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of largescale benchmarks performed with Kohn–Sham densityfunctional theory and densityfunctional tightbinding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. Finally, we describe a reverse communication interface encoding matrixfree iterative solver strategies that are amenable, e.g., for use with planewave basis sets. Program summary: Program title: ELSI Interface CPC Library link to program files: http://dx.doi.org/10.17632/473mbbznrs.1 Licensing provisions: BSD 3clause Programming language: Fortran 2003, with interface to C/C++ External routines/libraries: BLACS, BLAS, BSEPACK (optional), EigenExa (optional), ELPA, FortJSON, LAPACK, libOMM, MPI, MAGMA (optional), MUMPS (optional), NTPoly, ParMETIS (optional), PETSc (optional), PEXSI, PTSCOTCH (optional), ScaLAPACK, SLEPc (optional), SuperLU_DIST Nature of problem: Solving the electronic structure from given Hamiltonian and overlap matrices in electronic structure calculations. Solution method: ELSI provides a unified software interface to facilitate the use of various electronic structure solvers including cubic scaling dense eigensolvers, linear scaling density matrix methods, and other approaches.
Original language  English 

Article number  107459 
Number of pages  16 
Journal  Computer Physics Communications 
Volume  256 
Early online date  24 Jun 2020 
DOIs  
Publication status  Published  1 Nov 2020 
Keywords
 electronic structure theory
 densityfunctional theory
 densityfunctional tight binding
 parallel computing
 eigensolver
 density matrix
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ELSI — An open infrastructure for electronic structure solvers
Yu, V. W. (Contributor), Campos, C. (Contributor), Dawson, W. (Contributor), García, A. (Contributor), Havu, V. (Contributor), Hourahine, B. (Contributor), Huhn, W. P. (Contributor), Jacquelin, M. (Contributor), Jia, W. (Contributor), Keçeli, M. (Contributor), Laasner, R. (Contributor), Li, Y. (Contributor), Lin, L. (Contributor), Lu, J. (Contributor), Moussa, J. (Contributor), Roman, J. E. (Contributor), VázquezMayagoitia, Á. (Contributor), Yang, C. (Contributor) & Blum, V. (Contributor), Mendeley Data, 19 Dec 2022
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