TY - JOUR
T1 - ELSI — An open infrastructure for electronic structure solvers
AU - Yu, Victor Wen zhe
AU - Campos, Carmen
AU - Dawson, William
AU - García, Alberto
AU - Havu, Ville
AU - Hourahine, Ben
AU - Huhn, William P.
AU - Jacquelin, Mathias
AU - Jia, Weile
AU - Keçeli, Murat
AU - Laasner, Raul
AU - Li, Yingzhou
AU - Lin, Lin
AU - Lu, Jianfeng
AU - Moussa, Jonathan
AU - Roman, Jose E.
AU - Vázquez-Mayagoitia, Álvaro
AU - Yang, Chao
AU - Blum, Volker
PY - 2020/11
Y1 - 2020/11
N2 - Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal 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 non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based 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 spin-polarized 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, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding 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 matrix-free 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 3-clause 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, PT-SCOTCH (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.
AB - Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal 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 non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based 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 spin-polarized 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, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding 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 matrix-free 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 3-clause 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, PT-SCOTCH (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.
KW - Density matrix
KW - Density-functional theory
KW - Density-functional tight-binding
KW - Eigensolver
KW - Electronic structure theory
KW - Parallel computing
UR - http://www.scopus.com/inward/record.url?scp=85087333031&partnerID=8YFLogxK
U2 - 10.1016/j.cpc.2020.107459
DO - 10.1016/j.cpc.2020.107459
M3 - Article
AN - SCOPUS:85087333031
VL - 256
SP - 1
EP - 16
JO - Computer Physics Communications
JF - Computer Physics Communications
SN - 0010-4655
M1 - 107459
ER -