ELSI -- An Open Infrastructure for Electronic Structure Solvers

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 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.

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• SIESTA: recent developments and applications
• Perspective on integrating machine learning into computational chemistry and materials science
• Roadmap on Electronic Structure Codes in the Exascale Era
• GPU-Acceleration of the ELPA2 Distributed Eigensolver for Dense Symmetric and Hermitian Eigenproblems
• The CECAM Electronic Structure Library and the modular software development paradigm
• Progress and Challenges in Ab Initio Simulations of Quantum Nuclei in Weakly Bonded Systems
• Large scale quantum chemistry with Tensor Processing Units
• libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
• Trends in atomistic simulation software usage
• OpenOrbitalOptimizer -- a reusable open source library for self-consistent field calculations
• Accurate Frozen Core Approximation for All-Electron Density-Functional Theory
• Boron nitride on SiC(0001)
• Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations
• Solving the Bethe-Salpeter equation on massively parallel architectures
• Shifting sands of hardware and software in exascale quantum mechanical simulations
• A Parallel Direct Eigensolver for Sequences of Hermitian Eigenvalue Problems with No Tridiagonalization