Precision and efficiency in solid-state pseudopotential calculations

2018/06/30 by Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli +2 · 873 citations
Earth and Planetary Sciences · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Algorithm #Atomic physics #Computational physics #Engineering physics #High-pressure geophysics and materials #Materials science #Mathematics #Physics #Pseudopotential #Solid-state #State (computer science) #Statistical physics #Thermodynamic and Structural Properties of Metals and Alloys #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci #physics.comp-ph

paper · pdf · doi:10.1038/s41524-018-0127-2

published in npj Computational Materials 4(1) (Nature Portfolio)

openalex publication_date 2018/11/30 · arxiv created 2018/12/07 · arxiv updated 2018/12/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

Abstract

Abstract Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain curated pseudopotential libraries (named SSSP or standard solid-state pseudopotential libraries), that we target for high-throughput materials screening (“SSSP efficiency”) and high-precision materials modelling (“SSSP precision”). This latter scores highest among open-source pseudopotential libraries available in the Δ-factor test of equations of states of elemental solids.

Citations

• Optimization algorithm for the generation of ONCV pseudopotentials
• AiiDA: automated interactive infrastructure and database for computational science
• Projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Full-potential, linearized augmented plane wave programs for crystalline systems
• Special points for Brillouin-zone integrations
• Maximally localized Wannier functions: Theory and applications
• Self-interaction correction to density-functional approximations for many-electron systems
• Electronic excitations: density-functional versus many-body Green’s-function approaches
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Discovery of a Weyl fermion semimetal and topological Fermi arcs
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Nearsightedness of electronic matter
• Pseudopotentials for high-throughput DFT calculations
• The FAIR Guiding Principles for scientific data management and stewardship
• Reproducibility in density functional theory calculations of solids
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

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