10.17632/473MBBZNRS.1
Yu, Victor Wen-Zhe
Victor Wen-Zhe
Yu
ELSI — An open infrastructure for electronic structure solvers
Mendeley
2020
Dataset
Parallel Computing
Density Functional Theory
Electronic Structure
Computational Physics
Campos, Carmen
Carmen
Campos
Dawson, William
William
Dawson
García, Alberto
Alberto
García
Havu, Ville
Ville
Havu
Hourahine, Ben
Ben
Hourahine
Huhn, William P.
William P.
Huhn
Jacquelin, Mathias
Mathias
Jacquelin
Jia, Weile
Weile
Jia
Keçeli, Murat
Murat
Keçeli
Laasner, Raul
Raul
Laasner
Li, Yingzhou
Yingzhou
Li
Lin, Lin
Lin
Lin
Lu, Jianfeng
Jianfeng
Lu
Moussa, Jonathan
Jonathan
Moussa
Roman, Jose E.
Jose E.
Roman
Vázquez-Mayagoitia, Álvaro
Álvaro
Vázquez-Mayagoitia
Yang, Chao
Chao
Yang
Blum, Volker
Volker
Blum
2020-07-16
10.1016/j.cpc.2020.107459
10.17632/473mbbznrs
BSD 3-Clause "New" or "Revised" License
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.