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The CECAM electronic structure library and the modular software development paradigm
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Recent developments in the ABINIT software package
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The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
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The psml format and library for norm-conserving pseudopotential data curation and interoperability
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i-PI 2.0: A universal force engine for advanced molecular simulations
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ELSI — An open infrastructure for electronic structure solvers
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A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix
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A parallel orbital-updating based plane-wave basis method for electronic structure calculations
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Optimizations of the eigensolvers in the ELPA library
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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
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Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
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Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
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Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids
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Compressed Representation of Kohn–Sham Orbitals via Selected Columns of the Density Matrix
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DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method
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A Density Functional Theory Study of a Silica-Supported Zirconium Monohydride Catalyst for Depolymerization of Polyethylene
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Jacob’s ladder of density functional approximations for the exchange-correlation energy
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Efficient and accurate three-dimensional Poisson solver for surface problems
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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
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\mathcal{O}(N) methods in electronic structure calculations
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van der Waals forces in density functional theory: a review of the vdW-DF method
inferredcites →https://doi.org/10.1088/0953-8984/14/11/302openalex-snapshot
The SIESTA method for ab initio order- N materials simulation
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A density functional for sparse matter
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Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
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Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion
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The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science
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The atomic simulation environment—a Python library for working with atoms
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Advanced capabilities for materials modelling with Q uantum ESPRESSO
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Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
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Wannier90 as a community code: new features and applications
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libvdwxc: a library for exchange–correlation functionals in the vdW-DF family
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GOLLUM: a next-generation simulation tool for electron, thermal and spin transport
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First-principles multiscale modelling of charged adsorbates on doped graphene
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Quantum mechanics of many-electron systems
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The Structure of Electronic Excitation Levels in Insulating Crystals
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Linear system-size scaling methods for electronic-structure calculations
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Maximally localized generalized Wannier functions for composite energy bands
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Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
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Maximally localized Wannier functions for entangled energy bands
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Real-space grid implementation of the projector augmented wave method
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Revisiting magnetic coupling in transition-metal-benzene complexes with maximally localized Wannier functions
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Localized atomic basis set in the projector augmented wave method
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Optimized norm-conserving Vanderbilt pseudopotentials
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Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
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Interpretation of van der Waals density functionals
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Fully relativistic multiple scattering calculations for general potentials
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Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials
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Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
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Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
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Exponential Localization of Wannier Functions in Insulators
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Maximally localized Wannier functions: Theory and applications
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The Design and Implementation of FFTW3
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NSF’s Inaugural Software Institutes: The Science Gateways Community Institute and the Molecular Sciences Software Institute
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PFFT: An Extension of FFTW to Massively Parallel Architectures
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Disentanglement via Entanglement: A Unified Method for Wannier Localization
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Development of a High-Performance Eigensolver on a Peta-Scale Next-Generation Supercomputer System
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What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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