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oai:figshare.com:article/33802534 2026-09-15T15:21:39Z portal_1197 item_type_3 month_year_09_2026

Data for Linear-scaling density functional theory using the projector augmented wave method Nicholas Hine (7188104) Nanostructured materials Quantum theory Density functionals Condensed matter Migrated from ePrints Quantum mechanical simulation of realistic models of nanostructured systems, such as nanocrystals and crystalline interfaces, demands computational methods combining high-accuracy with low-order scaling with system size. Blöchl's projector augmented wave (PAW) approach enables all-electron (AE) calculations with the efficiency and systematic accuracy of plane-wave pseudopotential calculations. Meanwhile, linear-scaling (LS) approaches to density functional theory (DFT) allow for simulation of thousands of atoms in feasible computational effort. This article describes an adaptation of PAW for use in the LS-DFT framework provided by the ONETEP LS-DFT package. ONETEP uses optimisation of the density matrix through in situ-optimised local orbitals rather than the direct calculation of eigenstates as in traditional PAW approaches. The method is shown to be comparably accurate to both PAW and AE approaches and to exhibit improved convergence properties compared to norm-conserving pseudopotential methods.<br><br>Data record consists of a compressed archive in .tar.gz format, containing raw data files in various formats. No readme is present for this data. 2016-10-22T00:00:00Z Dataset Dataset 10.82444/warw.33802534.v1 https://figshare.com/articles/dataset/Data_for_Linear-scaling_density_functional_theory_using_the_projector_augmented_wave_method/33802534 CC BY 4.0