Precision and efficiency in solid-state pseudopotential calculations

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 $\Delta$-factor test of equations of states of elemental solids.

References in corpus (21)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Maximally localized Wannier functions: Theory and applications
• Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
• Type-II Weyl Semimetals
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• High-throughput electronic band structure calculations: challenges and tools
• Pseudopotentials for high-throughput DFT calculations
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• Thermal Contraction and Disordering of the Al(110) Surface
• Band structure diagram paths based on crystallography
• AiiDA: Automated Interactive Infrastructure and Database for Computational Science
• Nearsightedness of Electronic Matter
• Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
• Generation of Projector Augmented-Wave atomic data: a 71 elements validated table in the XML format
• 103-Compound Band Structure Benchmark of Post-SCF Spin-Orbit Coupling Treatments in Density-Functional Theory
• Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
• Thermoelastic properties of $\alpha$-iron from first-principles
• Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties

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