The CECAM Electronic Structure Library and the modular software development paradigm

Abstract

First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, from the compiler up, with the exception of linear-algebra and message-passing libraries. This model has been quite successful for decades. The rapid progress in methodology, however, has resulted in an ever increasing complexity of those programs, which implies a growing amount of replication in coding and in the recurrent re-engineering needed to adapt to evolving hardware architecture. The Electronic Structure Library (\esl) was initiated by CECAM (European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure programs and redesign them as free, open-source libraries. They include "heavy-duty" ones with a high degree of parallelisation, and potential for adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and re-engineering from the computational science done by scientists when implementing new ideas. It is a community effort, undertaken by developers of various successful codes, now facing the challenges arising in the new model. This modular paradigm will improve overall coding efficiency and enable specialists (computer scientists or computational scientists) to use their skills more effectively. It will lead to a more sustainable and dynamic evolution of software as well as lower barriers to entry for new developers.

Revised version as finally accepted by J. Chem. Phys. to appear within the Special Topic in Electronic Structure Software (version prior to JCP's typesetting and proofs)

References in corpus (54)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Maximally-localized generalized Wannier functions for composite energy bands
• Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Optimized norm-conserving Vanderbilt pseudopotentials
• Maximally localized Wannier functions: Theory and applications
• WannierTools: An open-source software package for novel topological materials
• Maximally-localized Wannier functions for entangled energy bands
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• A real-space grid implementation of the Projector Augmented Wave method
• QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
• Wannier90 as a community code: new features and applications
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Yambo: an \textit{ab initio} tool for excited state calculations
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• van der Waals forces in density functional theory: The vdW-DF method
• AiiDA: Automated Interactive Infrastructure and Database for Computational Science
• Libxc: a library of exchange and correlation functionals for density functional theory
• An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
• O(N) methods in electronic structure calculations
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• Exponential localization of Wannier functions in insulators
• Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
• Localized atomic basis set in the projector augmented wave method
• Spin signature of nonlocal-correlation binding in metal organic frameworks
• i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
• GOLLUM: a next-generation simulation tool for electron, thermal and spin transport
• Daubechies wavelets as a basis set for density functional pseudopotential calculations
• Efficient solution of Poisson's equation with free boundary conditions
• ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
• Efficient and accurate three dimensional Poisson solver for surface problems
• A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
• DGDFT: A Massively Parallel Method for Large Scale Density Functional Theory Calculations
• Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion
• The PSML format and library for norm-conserving pseudopotential data curation and interoperability
• Interpretation of van der Waals density functionals
• Maximally localized Wannier function within linear combination of pseudo-atomic orbital method: Implementation and applications to transition-metal-benzene complex
• Automated high-throughput Wannierisation
• ELSI -- An Open Infrastructure for Electronic Structure Solvers
• A Projected Preconditioned Conjugate Gradient Algorithm for Computing Many Extreme Eigenpairs of a Hermitian Matrix
• Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions
• Fully relativistic multiple scattering calculations for general potentials
• Optimizations of the Eigensolvers in the ELPA Library
• libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
• A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
• Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
• The orbital minimization method for electronic structure calculations with finite-range atomic basis sets
• A Customized 3D GPU Poisson Solver for Free Boundary Conditions
• First-principles multiscale modelling of charged adsorbates on doped graphene
• A parallel orbital-updating based plane-wave basis method for electronic structure calculations

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• Perspective on integrating machine learning into computational chemistry and materials science
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• Progress and Challenges in Ab Initio Simulations of Quantum Nuclei in Weakly Bonded Systems
• A call to arms: making the case for more reusable libraries
• TREXIO: A File Format and Library for Quantum Chemistry
• The Wannier Function Software Ecosystem for Materials Simulations
• libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
• Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
• OpenOrbitalOptimizer -- a reusable open source library for self-consistent field calculations
• Numerical integration of quantum time evolution in a curved manifold
• Modular implementation of the linear and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
• Manifold curvature and Ehrenfest forces with a moving basis
• The Enduring Relevance of Semiempirical Quantum Mechanics
• Implementation of the hybrid exchange-correlation functionals in the SIESTA code
• Effect of molecular and electronic geometries on the electronic density in FLO-SIC